3ekv_simulation.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "7197aa5c",
   "metadata": {},
   "outputs": [],
   "source": [
    "!export GMXLIB=/usr/local/gromacs"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "2190fa92",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "3ekv_clean.pdb  3ekv_simulation.ipynb\r\n"
     ]
    }
   ],
   "source": [
    "ls"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "179d9b64",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                     :-) GROMACS - gmx pdb2gmx, 2021.4 (-:\n",
      "\n",
      "                            GROMACS is written by:\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \n",
      "                           and the project leaders:\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n",
      "\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\n",
      "Uppsala University, Stockholm University and\n",
      "the Royal Institute of Technology, Sweden.\n",
      "check out http://www.gromacs.org for more information.\n",
      "\n",
      "GROMACS is free software; you can redistribute it and/or modify it\n",
      "under the terms of the GNU Lesser General Public License\n",
      "as published by the Free Software Foundation; either version 2.1\n",
      "of the License, or (at your option) any later version.\n",
      "\n",
      "GROMACS:      gmx pdb2gmx, version 2021.4\n",
      "Executable:   /usr/local/gromacs/bin/gmx\n",
      "Data prefix:  /usr/local/gromacs\n",
      "Working dir:  /home/user/gromacs_test\n",
      "Command line:\n",
      "  gmx pdb2gmx -f 3ekv_clean.pdb -o 3ekv_processed.gro -water spce -ff oplsaa\n",
      "\n",
      "Using the Oplsaa force field in directory oplsaa.ff\n",
      "\n",
      "going to rename oplsaa.ff/aminoacids.r2b\n",
      "Opening force field file /usr/local/gromacs/share/gromacs/top/oplsaa.ff/aminoacids.r2b\n",
      "Reading 3ekv_clean.pdb...\n",
      "Read '2 3ekv', 1518 atoms\n",
      "\n",
      "Analyzing pdb file\n",
      "Splitting chemical chains based on TER records or chain id changing.\n",
      "\n",
      "There are 2 chains and 0 blocks of water and 198 residues with 1518 atoms\n",
      "\n",
      "  chain  #res #atoms\n",
      "\n",
      "  1 'A'    99    759  \n",
      "\n",
      "  2 'B'    99    759  \n",
      "\n",
      "All occupancies are one\n",
      "All occupancies are one\n",
      "Opening force field file /usr/local/gromacs/share/gromacs/top/oplsaa.ff/atomtypes.atp\n",
      "\n",
      "Reading residue database... (Oplsaa)\n",
      "Opening force field file /usr/local/gromacs/share/gromacs/top/oplsaa.ff/aminoacids.rtp\n",
      "Opening force field file /usr/local/gromacs/share/gromacs/top/oplsaa.ff/aminoacids.hdb\n",
      "Opening force field file /usr/local/gromacs/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb\n",
      "Opening force field file /usr/local/gromacs/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb\n",
      "\n",
      "Processing chain 1 'A' (759 atoms, 99 residues)\n",
      "Analysing hydrogen-bonding network for automated assignment of histidine\n",
      " protonation. 140 donors and 133 acceptors were found.\n",
      "There are 225 hydrogen bonds\n",
      "Will use HISE for residue 69\n",
      "\n",
      "Identified residue PRO1 as a starting terminus.\n",
      "\n",
      "Identified residue PHE99 as a ending terminus.\n",
      "8 out of 8 lines of specbond.dat converted successfully\n",
      "Special Atom Distance matrix:\n",
      "                   MET36   MET46   CYS67   HIS69\n",
      "                   SD280   SD363   SG526  NE2540\n",
      "   MET46   SD363   1.928\n",
      "   CYS67   SG526   1.693   3.058\n",
      "   HIS69  NE2540   2.113   3.358   0.758\n",
      "   CYS95   SG724   2.083   2.820   0.959   0.953\n",
      "Start terminus PRO-1: PRO-NH2+\n",
      "End terminus PHE-99: COO-\n",
      "\n",
      "Checking for duplicate atoms....\n",
      "\n",
      "Generating any missing hydrogen atoms and/or adding termini.\n",
      "\n",
      "Now there are 99 residues with 1567 atoms\n",
      "Chain time...\n",
      "\n",
      "Making bonds...\n",
      "\n",
      "Number of bonds was 1581, now 1581\n",
      "\n",
      "Generating angles, dihedrals and pairs...\n",
      "Before cleaning: 4187 pairs\n",
      "Before cleaning: 4237 dihedrals\n",
      "Keeping all generated dihedrals\n",
      "\n",
      "Making cmap torsions...\n",
      "\n",
      "There are 4237 dihedrals,  275 impropers, 2897 angles\n",
      "          4172 pairs,     1581 bonds and     0 virtual sites\n",
      "\n",
      "Total mass 10806.887 a.m.u.\n",
      "\n",
      "Total charge 3.000 e\n",
      "\n",
      "Writing topology\n",
      "\n",
      "Processing chain 2 'B' (759 atoms, 99 residues)\n",
      "Analysing hydrogen-bonding network for automated assignment of histidine\n",
      " protonation. 140 donors and 133 acceptors were found.\n",
      "There are 229 hydrogen bonds\n",
      "Will use HISE for residue 69\n",
      "\n",
      "Identified residue PRO1 as a starting terminus.\n",
      "\n",
      "Identified residue PHE99 as a ending terminus.\n",
      "8 out of 8 lines of specbond.dat converted successfully\n",
      "Special Atom Distance matrix:\n",
      "                   MET36   MET46   CYS67   HIS69\n",
      "                   SD280   SD363   SG526  NE2540\n",
      "   MET46   SD363   2.007\n",
      "   CYS67   SG526   1.698   3.053\n",
      "   HIS69  NE2540   2.050   3.319   0.665\n",
      "   CYS95   SG724   2.090   2.777   0.951   0.950\n",
      "Start terminus PRO-1: PRO-NH2+\n",
      "End terminus PHE-99: COO-\n",
      "\n",
      "Checking for duplicate atoms....\n",
      "\n",
      "Generating any missing hydrogen atoms and/or adding termini.\n",
      "\n",
      "Now there are 99 residues with 1567 atoms\n",
      "Chain time...\n",
      "\n",
      "Making bonds...\n",
      "\n",
      "Number of bonds was 1581, now 1581\n",
      "\n",
      "Generating angles, dihedrals and pairs...\n",
      "Before cleaning: 4187 pairs\n",
      "Before cleaning: 4237 dihedrals\n",
      "Keeping all generated dihedrals\n",
      "\n",
      "Making cmap torsions...\n",
      "\n",
      "There are 4237 dihedrals,  275 impropers, 2897 angles\n",
      "          4172 pairs,     1581 bonds and     0 virtual sites\n",
      "\n",
      "Total mass 10806.887 a.m.u.\n",
      "\n",
      "Total charge 3.000 e\n",
      "\n",
      "Writing topology\n",
      "\n",
      "Including chain 1 in system: 1567 atoms 99 residues\n",
      "\n",
      "Including chain 2 in system: 1567 atoms 99 residues\n",
      "\n",
      "Now there are 3134 atoms and 198 residues\n",
      "\n",
      "Total mass in system 21613.774 a.m.u.\n",
      "\n",
      "Total charge in system 6.000 e\n",
      "\n",
      "Writing coordinate file...\n",
      "\n",
      "\t\t--------- PLEASE NOTE ------------\n",
      "\n",
      "You have successfully generated a topology from: 3ekv_clean.pdb.\n",
      "\n",
      "The Oplsaa force field and the spce water model are used.\n",
      "\n",
      "\t\t--------- ETON ESAELP ------------\n",
      "\n",
      "GROMACS reminds you: \"Have a Nice Day\" (R. McDonald)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "!gmx pdb2gmx -f 3ekv_clean.pdb -o 3ekv_processed.gro -water spce -ff oplsaa"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "6a7450d3",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                     :-) GROMACS - gmx editconf, 2021.4 (-:\r\n",
      "\r\n",
      "                            GROMACS is written by:\r\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \r\n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \r\n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \r\n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \r\n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \r\n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \r\n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \r\n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \r\n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \r\n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \r\n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \r\n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \r\n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \r\n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \r\n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \r\n",
      "                           and the project leaders:\r\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\r\n",
      "\r\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\r\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\r\n",
      "Uppsala University, Stockholm University and\r\n",
      "the Royal Institute of Technology, Sweden.\r\n",
      "check out http://www.gromacs.org for more information.\r\n",
      "\r\n",
      "GROMACS is free software; you can redistribute it and/or modify it\r\n",
      "under the terms of the GNU Lesser General Public License\r\n",
      "as published by the Free Software Foundation; either version 2.1\r\n",
      "of the License, or (at your option) any later version.\r\n",
      "\r\n",
      "GROMACS:      gmx editconf, version 2021.4\r\n",
      "Executable:   /usr/local/gromacs/bin/gmx\r\n",
      "Data prefix:  /usr/local/gromacs\r\n",
      "Working dir:  /home/user/gromacs_test\r\n",
      "Command line:\r\n",
      "  gmx editconf -f 3ekv_processed.gro -o 3ekv_newbox.gro -c -d 1.0 -bt cubic\r\n",
      "\r\n",
      "Note that major changes are planned in future for editconf, to improve usability and utility.\r\n",
      "Read 3134 atoms\r\n",
      "Volume: 113.691 nm^3, corresponds to roughly 51100 electrons\r\n",
      "No velocities found\r\n",
      "    system size :  3.938  5.090  5.671 (nm)\r\n",
      "    diameter    :  6.509               (nm)\r\n",
      "    center      :  1.602  2.668  0.365 (nm)\r\n",
      "    box vectors :  3.939  5.090  5.671 (nm)\r\n",
      "    box angles  :  90.00  90.00  90.00 (degrees)\r\n",
      "    box volume  : 113.69               (nm^3)\r\n",
      "    shift       :  2.652  1.586  3.889 (nm)\r\n",
      "new center      :  4.254  4.254  4.254 (nm)\r\n",
      "new box vectors :  8.509  8.509  8.509 (nm)\r\n",
      "new box angles  :  90.00  90.00  90.00 (degrees)\r\n",
      "new box volume  : 616.06               (nm^3)\r\n",
      "\r\n",
      "GROMACS reminds you: \"Don't You Wish You Never Met Her, Dirty Blue Gene?\" (Captain Beefheart)\r\n",
      "\r\n"
     ]
    }
   ],
   "source": [
    "!gmx editconf -f 3ekv_processed.gro -o 3ekv_newbox.gro -c -d 1.0 -bt cubic"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "92e0c1e5",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                     :-) GROMACS - gmx solvate, 2021.4 (-:\n",
      "\n",
      "                            GROMACS is written by:\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \n",
      "                           and the project leaders:\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n",
      "\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\n",
      "Uppsala University, Stockholm University and\n",
      "the Royal Institute of Technology, Sweden.\n",
      "check out http://www.gromacs.org for more information.\n",
      "\n",
      "GROMACS is free software; you can redistribute it and/or modify it\n",
      "under the terms of the GNU Lesser General Public License\n",
      "as published by the Free Software Foundation; either version 2.1\n",
      "of the License, or (at your option) any later version.\n",
      "\n",
      "GROMACS:      gmx solvate, version 2021.4\n",
      "Executable:   /usr/local/gromacs/bin/gmx\n",
      "Data prefix:  /usr/local/gromacs\n",
      "Working dir:  /home/user/gromacs_test\n",
      "Command line:\n",
      "  gmx solvate -cp 3ekv_newbox.gro -cs spc216.gro -o 3ekv_solv.gro -p topol.top\n",
      "\n",
      "Reading solute configuration\n",
      "Reading solvent configuration\n",
      "\n",
      "Initialising inter-atomic distances...\n",
      "\n",
      "WARNING: Masses and atomic (Van der Waals) radii will be guessed\n",
      "         based on residue and atom names, since they could not be\n",
      "         definitively assigned from the information in your input\n",
      "         files. These guessed numbers might deviate from the mass\n",
      "         and radius of the atom type. Please check the output\n",
      "         files if necessary.\n",
      "\n",
      "NOTE: From version 5.0 gmx solvate uses the Van der Waals radii\n",
      "from the source below. This means the results may be different\n",
      "compared to previous GROMACS versions.\n",
      "\n",
      "++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n",
      "A. Bondi\n",
      "van der Waals Volumes and Radii\n",
      "J. Phys. Chem. 68 (1964) pp. 441-451\n",
      "-------- -------- --- Thank You --- -------- --------\n",
      "\n",
      "Generating solvent configuration\n",
      "Will generate new solvent configuration of 5x5x5 boxes\n",
      "Solvent box contains 68361 atoms in 22787 residues\n",
      "Removed 7770 solvent atoms due to solvent-solvent overlap\n",
      "Removed 2943 solvent atoms due to solute-solvent overlap\n",
      "Sorting configuration\n",
      "Found 1 molecule type:\n",
      "    SOL (   3 atoms): 19216 residues\n",
      "Generated solvent containing 57648 atoms in 19216 residues\n",
      "Writing generated configuration to 3ekv_solv.gro\n",
      "\n",
      "Output configuration contains 60782 atoms in 19414 residues\n",
      "Volume                 :      616.06 (nm^3)\n",
      "Density                :     995.644 (g/l)\n",
      "Number of solvent molecules:  19216   \n",
      "\n",
      "Processing topology\n",
      "Adding line for 19216 solvent molecules with resname (SOL) to topology file (topol.top)\n",
      "\n",
      "Back Off! I just backed up topol.top to ./#topol.top.1#\n",
      "\n",
      "GROMACS reminds you: \"Ich war schwanger, mir gings zum kotzen\" (Nina Hagen)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "!gmx solvate -cp 3ekv_newbox.gro -cs spc216.gro -o 3ekv_solv.gro -p topol.top"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "6196b0ae",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                      :-) GROMACS - gmx grompp, 2021.4 (-:\n",
      "\n",
      "                            GROMACS is written by:\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \n",
      "                           and the project leaders:\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n",
      "\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\n",
      "Uppsala University, Stockholm University and\n",
      "the Royal Institute of Technology, Sweden.\n",
      "check out http://www.gromacs.org for more information.\n",
      "\n",
      "GROMACS is free software; you can redistribute it and/or modify it\n",
      "under the terms of the GNU Lesser General Public License\n",
      "as published by the Free Software Foundation; either version 2.1\n",
      "of the License, or (at your option) any later version.\n",
      "\n",
      "GROMACS:      gmx grompp, version 2021.4\n",
      "Executable:   /usr/local/gromacs/bin/gmx\n",
      "Data prefix:  /usr/local/gromacs\n",
      "Working dir:  /home/user/gromacs_test\n",
      "Command line:\n",
      "  gmx grompp -f ions.mdp -c 3ekv_solv.gro -p topol.top -o ions.tpr\n",
      "\n",
      "Ignoring obsolete mdp entry 'ns_type'\n",
      "\n",
      "NOTE 1 [file ions.mdp]:\n",
      "  With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note\n",
      "  that with the Verlet scheme, nstlist has no effect on the accuracy of\n",
      "  your simulation.\n",
      "\n",
      "Setting the LD random seed to -9639681\n",
      "\n",
      "Generated 330891 of the 330891 non-bonded parameter combinations\n",
      "Generating 1-4 interactions: fudge = 0.5\n",
      "\n",
      "Generated 330891 of the 330891 1-4 parameter combinations\n",
      "\n",
      "Excluding 3 bonded neighbours molecule type 'Protein_chain_A'\n",
      "\n",
      "Excluding 3 bonded neighbours molecule type 'Protein_chain_B'\n",
      "\n",
      "Excluding 2 bonded neighbours molecule type 'SOL'\n",
      "\n",
      "NOTE 2 [file topol.top, line 48]:\n",
      "  System has non-zero total charge: 6.000000\n",
      "  Total charge should normally be an integer. See\n",
      "  http://www.gromacs.org/Documentation/Floating_Point_Arithmetic\n",
      "  for discussion on how close it should be to an integer.\n",
      "  \n",
      "\n",
      "\n",
      "Analysing residue names:\n",
      "There are:   198    Protein residues\n",
      "There are: 19216      Water residues\n",
      "Analysing Protein...\n",
      "Number of degrees of freedom in T-Coupling group rest is 124695.00\n",
      "\n",
      "NOTE 3 [file ions.mdp]:\n",
      "  You are using a plain Coulomb cut-off, which might produce artifacts.\n",
      "  You might want to consider using PME electrostatics.\n",
      "\n",
      "\n",
      "\n",
      "This run will generate roughly 5 Mb of data\n",
      "\n",
      "There were 3 notes\n",
      "\n",
      "GROMACS reminds you: \"I Could Take You Home and Abuse You\" (Magnapop)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "!gmx grompp -f ions.mdp -c 3ekv_solv.gro -p topol.top -o ions.tpr"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "4b9cb59c",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                      :-) GROMACS - gmx genion, 2021.4 (-:\n",
      "\n",
      "                            GROMACS is written by:\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \n",
      "                           and the project leaders:\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n",
      "\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\n",
      "Uppsala University, Stockholm University and\n",
      "the Royal Institute of Technology, Sweden.\n",
      "check out http://www.gromacs.org for more information.\n",
      "\n",
      "GROMACS is free software; you can redistribute it and/or modify it\n",
      "under the terms of the GNU Lesser General Public License\n",
      "as published by the Free Software Foundation; either version 2.1\n",
      "of the License, or (at your option) any later version.\n",
      "\n",
      "GROMACS:      gmx genion, version 2021.4\n",
      "Executable:   /usr/local/gromacs/bin/gmx\n",
      "Data prefix:  /usr/local/gromacs\n",
      "Working dir:  /home/user/gromacs_test\n",
      "Command line:\n",
      "  gmx genion -s ions.tpr -o 3ekv_solv_ions.gro -p topol.top -pname NA -nname CL -neutral\n",
      "\n",
      "Reading file ions.tpr, VERSION 2021.4 (single precision)\n",
      "Reading file ions.tpr, VERSION 2021.4 (single precision)\n",
      "Will try to add 0 NA ions and 6 CL ions.\n",
      "Select a continuous group of solvent molecules\n",
      "Group     0 (         System) has 60782 elements\n",
      "Group     1 (        Protein) has  3134 elements\n",
      "Group     2 (      Protein-H) has  1518 elements\n",
      "Group     3 (        C-alpha) has   198 elements\n",
      "Group     4 (       Backbone) has   594 elements\n",
      "Group     5 (      MainChain) has   794 elements\n",
      "Group     6 (   MainChain+Cb) has   966 elements\n",
      "Group     7 (    MainChain+H) has   982 elements\n",
      "Group     8 (      SideChain) has  2152 elements\n",
      "Group     9 (    SideChain-H) has   724 elements\n",
      "Group    10 (    Prot-Masses) has  3134 elements\n",
      "Group    11 (    non-Protein) has 57648 elements\n",
      "Group    12 (          Water) has 57648 elements\n",
      "Group    13 (            SOL) has 57648 elements\n",
      "Group    14 (      non-Water) has  3134 elements\n",
      "Select a group: Selected 13: 'SOL'\n",
      "Number of (3-atomic) solvent molecules: 19216\n",
      "\n",
      "Processing topology\n",
      "Replacing 6 solute molecules in topology file (topol.top)  by 0 NA and 6 CL ions.\n",
      "\n",
      "Back Off! I just backed up topol.top to ./#topol.top.2#\n",
      "Using random seed -1007764737.\n",
      "Replacing solvent molecule 12925 (atom 41909) with CL\n",
      "Replacing solvent molecule 13164 (atom 42626) with CL\n",
      "Replacing solvent molecule 8242 (atom 27860) with CL\n",
      "Replacing solvent molecule 4455 (atom 16499) with CL\n",
      "Replacing solvent molecule 19030 (atom 60224) with CL\n",
      "Replacing solvent molecule 13236 (atom 42842) with CL\n",
      "\n",
      "\n",
      "GROMACS reminds you: \"Dr Pauling, how do you have so many good ideas? Well David, I have a lot of ideas and throw away the bad ones.\" (Linus Pauling)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "! printf \"SOL\" | gmx genion -s ions.tpr -o 3ekv_solv_ions.gro -p topol.top -pname NA -nname CL -neutral "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "001abfdc",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                      :-) GROMACS - gmx grompp, 2021.4 (-:\n",
      "\n",
      "                            GROMACS is written by:\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \n",
      "                           and the project leaders:\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n",
      "\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\n",
      "Uppsala University, Stockholm University and\n",
      "the Royal Institute of Technology, Sweden.\n",
      "check out http://www.gromacs.org for more information.\n",
      "\n",
      "GROMACS is free software; you can redistribute it and/or modify it\n",
      "under the terms of the GNU Lesser General Public License\n",
      "as published by the Free Software Foundation; either version 2.1\n",
      "of the License, or (at your option) any later version.\n",
      "\n",
      "GROMACS:      gmx grompp, version 2021.4\n",
      "Executable:   /usr/local/gromacs/bin/gmx\n",
      "Data prefix:  /usr/local/gromacs\n",
      "Working dir:  /home/user/gromacs_test\n",
      "Command line:\n",
      "  gmx grompp -f minim.mdp -c 3ekv_solv_ions.gro -p topol.top -o em.tpr\n",
      "\n",
      "Ignoring obsolete mdp entry 'ns_type'\n",
      "\n",
      "NOTE 1 [file minim.mdp]:\n",
      "  With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note\n",
      "  that with the Verlet scheme, nstlist has no effect on the accuracy of\n",
      "  your simulation.\n",
      "\n",
      "Setting the LD random seed to -1079658913\n",
      "\n",
      "Generated 330891 of the 330891 non-bonded parameter combinations\n",
      "Generating 1-4 interactions: fudge = 0.5\n",
      "\n",
      "Generated 330891 of the 330891 1-4 parameter combinations\n",
      "\n",
      "Excluding 3 bonded neighbours molecule type 'Protein_chain_A'\n",
      "\n",
      "Excluding 3 bonded neighbours molecule type 'Protein_chain_B'\n",
      "\n",
      "Excluding 2 bonded neighbours molecule type 'SOL'\n",
      "\n",
      "Excluding 1 bonded neighbours molecule type 'CL'\n",
      "Analysing residue names:\n",
      "There are:   198    Protein residues\n",
      "There are: 19210      Water residues\n",
      "There are:     6        Ion residues\n",
      "Analysing Protein...\n",
      "Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...\n",
      "Number of degrees of freedom in T-Coupling group rest is 124677.00\n",
      "Calculating fourier grid dimensions for X Y Z\n",
      "Using a fourier grid of 72x72x72, spacing 0.118 0.118 0.118\n",
      "\n",
      "Estimate for the relative computational load of the PME mesh part: 0.26\n",
      "\n",
      "This run will generate roughly 5 Mb of data\n",
      "\n",
      "There was 1 note\n",
      "\n",
      "GROMACS reminds you: \"She Says She Can't Go Home Without a Chaperone\" (E. Costello)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "!gmx grompp -f minim.mdp -c 3ekv_solv_ions.gro -p topol.top -o em.tpr"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "f7e73ba2",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                      :-) GROMACS - gmx mdrun, 2021.4 (-:\n",
      "\n",
      "                            GROMACS is written by:\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \n",
      "                           and the project leaders:\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n",
      "\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\n",
      "Uppsala University, Stockholm University and\n",
      "the Royal Institute of Technology, Sweden.\n",
      "check out http://www.gromacs.org for more information.\n",
      "\n",
      "GROMACS is free software; you can redistribute it and/or modify it\n",
      "under the terms of the GNU Lesser General Public License\n",
      "as published by the Free Software Foundation; either version 2.1\n",
      "of the License, or (at your option) any later version.\n",
      "\n",
      "GROMACS:      gmx mdrun, version 2021.4\n",
      "Executable:   /usr/local/gromacs/bin/gmx\n",
      "Data prefix:  /usr/local/gromacs\n",
      "Working dir:  /home/user/gromacs_test\n",
      "Command line:\n",
      "  gmx mdrun -v -deffnm em\n",
      "\n",
      "Reading file em.tpr, VERSION 2021.4 (single precision)\n",
      "Using 1 MPI thread\n",
      "Using 4 OpenMP threads \n",
      "\n",
      "\n",
      "Steepest Descents:\n",
      "   Tolerance (Fmax)   =  1.00000e+03\n",
      "   Number of steps    =        50000\n",
      "Step=    0, Dmax= 1.0e-02 nm, Epot= -5.39993e+05 Fmax= 1.64006e+05, atom= 32520\n",
      "Step=    1, Dmax= 1.0e-02 nm, Epot= -6.00652e+05 Fmax= 5.73023e+04, atom= 632\n",
      "Step=    2, Dmax= 1.2e-02 nm, Epot= -6.78106e+05 Fmax= 2.21973e+04, atom= 29487\n",
      "Step=    3, Dmax= 1.4e-02 nm, Epot= -7.45084e+05 Fmax= 9.69121e+03, atom= 1369\n",
      "Step=    4, Dmax= 1.7e-02 nm, Epot= -7.96006e+05 Fmax= 1.53160e+04, atom= 34884\n",
      "Step=    5, Dmax= 2.1e-02 nm, Epot= -8.11426e+05 Fmax= 1.65452e+04, atom= 34884\n",
      "Step=    6, Dmax= 2.5e-02 nm, Epot= -8.23729e+05 Fmax= 1.71160e+04, atom= 34884\n",
      "Step=    7, Dmax= 3.0e-02 nm, Epot= -8.34754e+05 Fmax= 1.93924e+04, atom= 34884\n",
      "Step=    8, Dmax= 3.6e-02 nm, Epot= -8.43876e+05 Fmax= 2.25931e+04, atom= 34884\n",
      "Step=    9, Dmax= 4.3e-02 nm, Epot= -8.51277e+05 Fmax= 2.98611e+04, atom= 2109\n",
      "Step=   10, Dmax= 5.2e-02 nm, Epot= -8.56271e+05 Fmax= 4.85763e+04, atom= 2109\n",
      "Step=   11, Dmax= 6.2e-02 nm, Epot= -8.61566e+05 Fmax= 4.50772e+04, atom= 2109\n",
      "Step=   12, Dmax= 7.4e-02 nm, Epot= -8.64517e+05 Fmax= 6.47068e+04, atom= 2109\n",
      "Step=   13, Dmax= 8.9e-02 nm, Epot= -8.68338e+05 Fmax= 6.47339e+04, atom= 2109\n",
      "Step=   14, Dmax= 1.1e-01 nm, Epot= -8.69493e+05 Fmax= 6.64331e+04, atom= 3132\n",
      "Step=   16, Dmax= 6.4e-02 nm, Epot= -8.78804e+05 Fmax= 2.11979e+04, atom= 3132\n",
      "Step=   17, Dmax= 7.7e-02 nm, Epot= -8.79939e+05 Fmax= 9.18239e+04, atom= 3132\n",
      "Step=   18, Dmax= 9.2e-02 nm, Epot= -8.88626e+05 Fmax= 3.65971e+04, atom= 3132\n",
      "Step=   20, Dmax= 5.5e-02 nm, Epot= -8.91475e+05 Fmax= 3.73231e+04, atom= 3132\n",
      "Step=   21, Dmax= 6.7e-02 nm, Epot= -8.92682e+05 Fmax= 4.65623e+04, atom= 3132\n",
      "Step=   23, Dmax= 4.0e-02 nm, Epot= -8.97833e+05 Fmax= 8.35165e+03, atom= 1663\n",
      "Step=   24, Dmax= 4.8e-02 nm, Epot= -8.98886e+05 Fmax= 6.52328e+04, atom= 1663\n",
      "Step=   25, Dmax= 5.8e-02 nm, Epot= -9.07778e+05 Fmax= 2.39986e+04, atom= 1666\n",
      "Step=   27, Dmax= 3.5e-02 nm, Epot= -9.09539e+05 Fmax= 2.43429e+04, atom= 1663\n",
      "Step=   28, Dmax= 4.1e-02 nm, Epot= -9.10058e+05 Fmax= 3.58655e+04, atom= 1663\n",
      "Step=   29, Dmax= 5.0e-02 nm, Epot= -9.11491e+05 Fmax= 3.69925e+04, atom= 1663\n",
      "Step=   31, Dmax= 3.0e-02 nm, Epot= -9.15882e+05 Fmax= 6.87400e+03, atom= 1990\n",
      "Step=   32, Dmax= 3.6e-02 nm, Epot= -9.15959e+05 Fmax= 4.73006e+04, atom= 1990\n",
      "Step=   33, Dmax= 4.3e-02 nm, Epot= -9.22428e+05 Fmax= 1.78396e+04, atom= 1990\n",
      "Step=   35, Dmax= 2.6e-02 nm, Epot= -9.23681e+05 Fmax= 2.09600e+04, atom= 1990\n",
      "Step=   36, Dmax= 3.1e-02 nm, Epot= -9.24670e+05 Fmax= 2.57166e+04, atom= 1990\n",
      "Step=   37, Dmax= 3.7e-02 nm, Epot= -9.25527e+05 Fmax= 2.99874e+04, atom= 1990\n",
      "Step=   38, Dmax= 4.5e-02 nm, Epot= -9.25829e+05 Fmax= 3.67606e+04, atom= 1990\n",
      "Step=   39, Dmax= 5.3e-02 nm, Epot= -9.25914e+05 Fmax= 4.24468e+04, atom= 1990\n",
      "Step=   41, Dmax= 3.2e-02 nm, Epot= -9.31221e+05 Fmax= 6.20764e+03, atom= 4230\n",
      "Step=   43, Dmax= 1.9e-02 nm, Epot= -9.33028e+05 Fmax= 2.24931e+04, atom= 423\n",
      "Step=   44, Dmax= 2.3e-02 nm, Epot= -9.34651e+05 Fmax= 1.32366e+04, atom= 423\n",
      "Step=   45, Dmax= 2.8e-02 nm, Epot= -9.35170e+05 Fmax= 2.90228e+04, atom= 423\n",
      "Step=   46, Dmax= 3.3e-02 nm, Epot= -9.36807e+05 Fmax= 2.21646e+04, atom= 423\n",
      "Step=   48, Dmax= 2.0e-02 nm, Epot= -9.38265e+05 Fmax= 8.25601e+03, atom= 423\n",
      "Step=   49, Dmax= 2.4e-02 nm, Epot= -9.39312e+05 Fmax= 2.90756e+04, atom= 423\n",
      "Step=   50, Dmax= 2.9e-02 nm, Epot= -9.41027e+05 Fmax= 1.49190e+04, atom= 423\n",
      "Step=   52, Dmax= 1.7e-02 nm, Epot= -9.42016e+05 Fmax= 1.17525e+04, atom= 423\n",
      "Step=   53, Dmax= 2.1e-02 nm, Epot= -9.42927e+05 Fmax= 1.97766e+04, atom= 423\n",
      "Step=   54, Dmax= 2.5e-02 nm, Epot= -9.43892e+05 Fmax= 1.85652e+04, atom= 423\n",
      "Step=   55, Dmax= 3.0e-02 nm, Epot= -9.44496e+05 Fmax= 2.69187e+04, atom= 423\n",
      "Step=   56, Dmax= 3.6e-02 nm, Epot= -9.45338e+05 Fmax= 2.79546e+04, atom= 423\n",
      "Step=   57, Dmax= 4.3e-02 nm, Epot= -9.45572e+05 Fmax= 3.72643e+04, atom= 423\n",
      "Step=   58, Dmax= 5.1e-02 nm, Epot= -9.46102e+05 Fmax= 4.07869e+04, atom= 423\n",
      "Step=   60, Dmax= 3.1e-02 nm, Epot= -9.48642e+05 Fmax= 6.01566e+03, atom= 423\n",
      "Step=   61, Dmax= 3.7e-02 nm, Epot= -9.49281e+05 Fmax= 5.17741e+04, atom= 423\n",
      "Step=   62, Dmax= 4.4e-02 nm, Epot= -9.52606e+05 Fmax= 1.71368e+04, atom= 423\n",
      "Step=   64, Dmax= 2.7e-02 nm, Epot= -9.53185e+05 Fmax= 2.40226e+04, atom= 423\n",
      "Step=   65, Dmax= 3.2e-02 nm, Epot= -9.53870e+05 Fmax= 2.49540e+04, atom= 423\n",
      "Step=   66, Dmax= 3.8e-02 nm, Epot= -9.54155e+05 Fmax= 3.38682e+04, atom= 423\n",
      "Step=   67, Dmax= 4.6e-02 nm, Epot= -9.54698e+05 Fmax= 3.61439e+04, atom= 423\n",
      "Step=   69, Dmax= 2.8e-02 nm, Epot= -9.56444e+05 Fmax= 6.13755e+03, atom= 423\n",
      "Step=   70, Dmax= 3.3e-02 nm, Epot= -9.57288e+05 Fmax= 4.43073e+04, atom= 423\n",
      "Step=   71, Dmax= 4.0e-02 nm, Epot= -9.59382e+05 Fmax= 1.73699e+04, atom= 423\n",
      "Step=   73, Dmax= 2.4e-02 nm, Epot= -9.59974e+05 Fmax= 1.91210e+04, atom= 423\n",
      "Step=   74, Dmax= 2.9e-02 nm, Epot= -9.60443e+05 Fmax= 2.50742e+04, atom= 423\n",
      "Step=   75, Dmax= 3.4e-02 nm, Epot= -9.60960e+05 Fmax= 2.74051e+04, atom= 423\n",
      "Step=   76, Dmax= 4.1e-02 nm, Epot= -9.61166e+05 Fmax= 3.56854e+04, atom= 423\n",
      "Step=   77, Dmax= 5.0e-02 nm, Epot= -9.61514e+05 Fmax= 3.92909e+04, atom= 423\n",
      "Step=   79, Dmax= 3.0e-02 nm, Epot= -9.63247e+05 Fmax= 6.07535e+03, atom= 423\n",
      "Step=   80, Dmax= 3.6e-02 nm, Epot= -9.63775e+05 Fmax= 4.78587e+04, atom= 423\n",
      "Step=   81, Dmax= 4.3e-02 nm, Epot= -9.65875e+05 Fmax= 1.85425e+04, atom= 423\n",
      "Step=   83, Dmax= 2.6e-02 nm, Epot= -9.66359e+05 Fmax= 2.06788e+04, atom= 423\n",
      "Step=   84, Dmax= 3.1e-02 nm, Epot= -9.66717e+05 Fmax= 2.67755e+04, atom= 423\n",
      "Step=   85, Dmax= 3.7e-02 nm, Epot= -9.67121e+05 Fmax= 2.95542e+04, atom= 423\n",
      "Step=   86, Dmax= 4.4e-02 nm, Epot= -9.67215e+05 Fmax= 3.80807e+04, atom= 423\n",
      "Step=   87, Dmax= 5.3e-02 nm, Epot= -9.67430e+05 Fmax= 4.22479e+04, atom= 423\n",
      "Step=   89, Dmax= 3.2e-02 nm, Epot= -9.69210e+05 Fmax= 6.37932e+03, atom= 423\n",
      "Step=   90, Dmax= 3.8e-02 nm, Epot= -9.69254e+05 Fmax= 5.15028e+04, atom= 423\n",
      "Step=   91, Dmax= 4.6e-02 nm, Epot= -9.71449e+05 Fmax= 1.99196e+04, atom= 423\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Step=   93, Dmax= 2.8e-02 nm, Epot= -9.71852e+05 Fmax= 2.22192e+04, atom= 423\n",
      "Step=   94, Dmax= 3.3e-02 nm, Epot= -9.72106e+05 Fmax= 2.87051e+04, atom= 423\n",
      "Step=   95, Dmax= 4.0e-02 nm, Epot= -9.72419e+05 Fmax= 3.17393e+04, atom= 423\n",
      "Step=   97, Dmax= 2.4e-02 nm, Epot= -9.73460e+05 Fmax= 4.86680e+03, atom= 423\n",
      "Step=   98, Dmax= 2.9e-02 nm, Epot= -9.74297e+05 Fmax= 3.82022e+04, atom= 423\n",
      "Step=   99, Dmax= 3.4e-02 nm, Epot= -9.75523e+05 Fmax= 1.49610e+04, atom= 423\n",
      "Step=  101, Dmax= 2.1e-02 nm, Epot= -9.75914e+05 Fmax= 1.65203e+04, atom= 423\n",
      "Step=  102, Dmax= 2.5e-02 nm, Epot= -9.76237e+05 Fmax= 2.16400e+04, atom= 423\n",
      "Step=  103, Dmax= 3.0e-02 nm, Epot= -9.76582e+05 Fmax= 2.36788e+04, atom= 423\n",
      "Step=  104, Dmax= 3.6e-02 nm, Epot= -9.76752e+05 Fmax= 3.08794e+04, atom= 423\n",
      "Step=  105, Dmax= 4.3e-02 nm, Epot= -9.77003e+05 Fmax= 3.40374e+04, atom= 423\n",
      "Step=  107, Dmax= 2.6e-02 nm, Epot= -9.78055e+05 Fmax= 5.20945e+03, atom= 423\n",
      "Step=  108, Dmax= 3.1e-02 nm, Epot= -9.78582e+05 Fmax= 4.13088e+04, atom= 423\n",
      "Step=  109, Dmax= 3.7e-02 nm, Epot= -9.79853e+05 Fmax= 1.58571e+04, atom= 423\n",
      "Step=  111, Dmax= 2.2e-02 nm, Epot= -9.80189e+05 Fmax= 1.80049e+04, atom= 423\n",
      "Step=  112, Dmax= 2.7e-02 nm, Epot= -9.80456e+05 Fmax= 2.29448e+04, atom= 423\n",
      "Step=  113, Dmax= 3.2e-02 nm, Epot= -9.80734e+05 Fmax= 2.57488e+04, atom= 423\n",
      "Step=  114, Dmax= 3.8e-02 nm, Epot= -9.80849e+05 Fmax= 3.27589e+04, atom= 423\n",
      "Step=  115, Dmax= 4.6e-02 nm, Epot= -9.81008e+05 Fmax= 3.68901e+04, atom= 423\n",
      "Step=  117, Dmax= 2.8e-02 nm, Epot= -9.82128e+05 Fmax= 5.22259e+03, atom= 423\n",
      "Step=  118, Dmax= 3.3e-02 nm, Epot= -9.82445e+05 Fmax= 4.47273e+04, atom= 423\n",
      "Step=  119, Dmax= 4.0e-02 nm, Epot= -9.83808e+05 Fmax= 1.68253e+04, atom= 423\n",
      "Step=  121, Dmax= 2.4e-02 nm, Epot= -9.84089e+05 Fmax= 1.95988e+04, atom= 423\n",
      "Step=  122, Dmax= 2.9e-02 nm, Epot= -9.84310e+05 Fmax= 2.43748e+04, atom= 423\n",
      "Step=  123, Dmax= 3.4e-02 nm, Epot= -9.84522e+05 Fmax= 2.79279e+04, atom= 423\n",
      "Step=  124, Dmax= 4.1e-02 nm, Epot= -9.84587e+05 Fmax= 3.48215e+04, atom= 423\n",
      "Step=  125, Dmax= 4.9e-02 nm, Epot= -9.84656e+05 Fmax= 3.98644e+04, atom= 423\n",
      "Step=  127, Dmax= 3.0e-02 nm, Epot= -9.85872e+05 Fmax= 5.31774e+03, atom= 423\n",
      "Step=  128, Dmax= 3.6e-02 nm, Epot= -9.85941e+05 Fmax= 4.82363e+04, atom= 423\n",
      "Step=  129, Dmax= 4.3e-02 nm, Epot= -9.87422e+05 Fmax= 1.80543e+04, atom= 423\n",
      "Step=  131, Dmax= 2.6e-02 nm, Epot= -9.87657e+05 Fmax= 2.11169e+04, atom= 423\n",
      "Step=  132, Dmax= 3.1e-02 nm, Epot= -9.87827e+05 Fmax= 2.61088e+04, atom= 423\n",
      "Step=  133, Dmax= 3.7e-02 nm, Epot= -9.87988e+05 Fmax= 3.00520e+04, atom= 423\n",
      "Step=  134, Dmax= 4.4e-02 nm, Epot= -9.87988e+05 Fmax= 3.72320e+04, atom= 423\n",
      "Step=  136, Dmax= 2.7e-02 nm, Epot= -9.89023e+05 Fmax= 3.22466e+03, atom= 423\n",
      "Step=  137, Dmax= 3.2e-02 nm, Epot= -9.89809e+05 Fmax= 4.57466e+04, atom= 423\n",
      "Step=  138, Dmax= 3.8e-02 nm, Epot= -9.91140e+05 Fmax= 1.41774e+04, atom= 423\n",
      "Step=  140, Dmax= 2.3e-02 nm, Epot= -9.91311e+05 Fmax= 2.11784e+04, atom= 423\n",
      "Step=  141, Dmax= 2.8e-02 nm, Epot= -9.91568e+05 Fmax= 2.11750e+04, atom= 423\n",
      "Step=  142, Dmax= 3.3e-02 nm, Epot= -9.91619e+05 Fmax= 2.94299e+04, atom= 423\n",
      "Step=  143, Dmax= 4.0e-02 nm, Epot= -9.91816e+05 Fmax= 3.10612e+04, atom= 423\n",
      "Step=  145, Dmax= 2.4e-02 nm, Epot= -9.92526e+05 Fmax= 5.34455e+03, atom= 423\n",
      "Step=  146, Dmax= 2.9e-02 nm, Epot= -9.92703e+05 Fmax= 3.82661e+04, atom= 423\n",
      "Step=  147, Dmax= 3.4e-02 nm, Epot= -9.93595e+05 Fmax= 1.45651e+04, atom= 423\n",
      "Step=  149, Dmax= 2.1e-02 nm, Epot= -9.93812e+05 Fmax= 1.68567e+04, atom= 423\n",
      "Step=  150, Dmax= 2.5e-02 nm, Epot= -9.93987e+05 Fmax= 2.10311e+04, atom= 423\n",
      "Step=  151, Dmax= 3.0e-02 nm, Epot= -9.94158e+05 Fmax= 2.41761e+04, atom= 423\n",
      "Step=  152, Dmax= 3.5e-02 nm, Epot= -9.94233e+05 Fmax= 3.00509e+04, atom= 423\n",
      "Step=  153, Dmax= 4.3e-02 nm, Epot= -9.94303e+05 Fmax= 3.46740e+04, atom= 423\n",
      "Step=  155, Dmax= 2.6e-02 nm, Epot= -9.95130e+05 Fmax= 4.41411e+03, atom= 423\n",
      "Step=  156, Dmax= 3.1e-02 nm, Epot= -9.95365e+05 Fmax= 4.19187e+04, atom= 423\n",
      "Step=  157, Dmax= 3.7e-02 nm, Epot= -9.96373e+05 Fmax= 1.51767e+04, atom= 423\n",
      "Step=  159, Dmax= 2.2e-02 nm, Epot= -9.96551e+05 Fmax= 1.86677e+04, atom= 423\n",
      "Step=  160, Dmax= 2.6e-02 nm, Epot= -9.96711e+05 Fmax= 2.20938e+04, atom= 423\n",
      "Step=  161, Dmax= 3.2e-02 nm, Epot= -9.96826e+05 Fmax= 2.64813e+04, atom= 423\n",
      "Step=  162, Dmax= 3.8e-02 nm, Epot= -9.96886e+05 Fmax= 3.17412e+04, atom= 423\n",
      "Step=  164, Dmax= 2.3e-02 nm, Epot= -9.97573e+05 Fmax= 3.19793e+03, atom= 423\n",
      "Step=  165, Dmax= 2.7e-02 nm, Epot= -9.98111e+05 Fmax= 3.94849e+04, atom= 423\n",
      "Step=  166, Dmax= 3.3e-02 nm, Epot= -9.99022e+05 Fmax= 1.17463e+04, atom= 423\n",
      "Step=  168, Dmax= 2.0e-02 nm, Epot= -9.99166e+05 Fmax= 1.87395e+04, atom= 423\n",
      "Step=  169, Dmax= 2.4e-02 nm, Epot= -9.99381e+05 Fmax= 1.77187e+04, atom= 423\n",
      "Step=  170, Dmax= 2.8e-02 nm, Epot= -9.99429e+05 Fmax= 2.59645e+04, atom= 423\n",
      "Step=  171, Dmax= 3.4e-02 nm, Epot= -9.99618e+05 Fmax= 2.62739e+04, atom= 423\n",
      "Step=  173, Dmax= 2.1e-02 nm, Epot= -1.00010e+06 Fmax= 5.15861e+03, atom= 423\n",
      "Step=  174, Dmax= 2.5e-02 nm, Epot= -1.00026e+06 Fmax= 3.24353e+04, atom= 423\n",
      "Step=  175, Dmax= 3.0e-02 nm, Epot= -1.00087e+06 Fmax= 1.30477e+04, atom= 423\n",
      "Step=  177, Dmax= 1.8e-02 nm, Epot= -1.00106e+06 Fmax= 1.40597e+04, atom= 423\n",
      "Step=  178, Dmax= 2.1e-02 nm, Epot= -1.00120e+06 Fmax= 1.86297e+04, atom= 423\n",
      "Step=  179, Dmax= 2.6e-02 nm, Epot= -1.00136e+06 Fmax= 2.04094e+04, atom= 423\n",
      "Step=  180, Dmax= 3.1e-02 nm, Epot= -1.00142e+06 Fmax= 2.64458e+04, atom= 423\n",
      "Step=  181, Dmax= 3.7e-02 nm, Epot= -1.00152e+06 Fmax= 2.95504e+04, atom= 423\n",
      "Step=  183, Dmax= 2.2e-02 nm, Epot= -1.00209e+06 Fmax= 4.21112e+03, atom= 423\n",
      "Step=  184, Dmax= 2.6e-02 nm, Epot= -1.00230e+06 Fmax= 3.59455e+04, atom= 423\n",
      "Step=  185, Dmax= 3.2e-02 nm, Epot= -1.00302e+06 Fmax= 1.31105e+04, atom= 423\n",
      "Step=  187, Dmax= 1.9e-02 nm, Epot= -1.00317e+06 Fmax= 1.60679e+04, atom= 423\n",
      "Step=  188, Dmax= 2.3e-02 nm, Epot= -1.00331e+06 Fmax= 1.90726e+04, atom= 423\n",
      "Step=  189, Dmax= 2.7e-02 nm, Epot= -1.00342e+06 Fmax= 2.28763e+04, atom= 423\n",
      "Step=  190, Dmax= 3.3e-02 nm, Epot= -1.00348e+06 Fmax= 2.74307e+04, atom= 423\n",
      "Step=  191, Dmax= 3.9e-02 nm, Epot= -1.00350e+06 Fmax= 3.26700e+04, atom= 423\n",
      "Step=  193, Dmax= 2.4e-02 nm, Epot= -1.00417e+06 Fmax= 3.61501e+03, atom= 423\n",
      "Step=  194, Dmax= 2.8e-02 nm, Epot= -1.00442e+06 Fmax= 3.91549e+04, atom= 423\n",
      "Step=  195, Dmax= 3.4e-02 nm, Epot= -1.00522e+06 Fmax= 1.37956e+04, atom= 423\n",
      "Step=  197, Dmax= 2.0e-02 nm, Epot= -1.00535e+06 Fmax= 1.76293e+04, atom= 423\n",
      "Step=  198, Dmax= 2.5e-02 nm, Epot= -1.00548e+06 Fmax= 2.01536e+04, atom= 423\n",
      "Step=  199, Dmax= 2.9e-02 nm, Epot= -1.00554e+06 Fmax= 2.49281e+04, atom= 423\n",
      "Step=  200, Dmax= 3.5e-02 nm, Epot= -1.00560e+06 Fmax= 2.90774e+04, atom= 423\n",
      "Step=  202, Dmax= 2.1e-02 nm, Epot= -1.00614e+06 Fmax= 3.31797e+03, atom= 423\n",
      "Step=  203, Dmax= 2.5e-02 nm, Epot= -1.00641e+06 Fmax= 3.62426e+04, atom= 423\n",
      "Step=  204, Dmax= 3.1e-02 nm, Epot= -1.00713e+06 Fmax= 1.10468e+04, atom= 423\n",
      "Step=  206, Dmax= 1.8e-02 nm, Epot= -1.00724e+06 Fmax= 1.71687e+04, atom= 423\n",
      "Step=  207, Dmax= 2.2e-02 nm, Epot= -1.00740e+06 Fmax= 1.65915e+04, atom= 423\n",
      "Step=  208, Dmax= 2.6e-02 nm, Epot= -1.00744e+06 Fmax= 2.38706e+04, atom= 423\n",
      "Step=  209, Dmax= 3.2e-02 nm, Epot= -1.00757e+06 Fmax= 2.45592e+04, atom= 423\n",
      "Step=  211, Dmax= 1.9e-02 nm, Epot= -1.00797e+06 Fmax= 4.57144e+03, atom= 423\n",
      "Step=  212, Dmax= 2.3e-02 nm, Epot= -1.00809e+06 Fmax= 3.02564e+04, atom= 423\n",
      "Step=  213, Dmax= 2.7e-02 nm, Epot= -1.00860e+06 Fmax= 1.18800e+04, atom= 423\n",
      "Step=  215, Dmax= 1.6e-02 nm, Epot= -1.00874e+06 Fmax= 1.32566e+04, atom= 423\n",
      "Step=  216, Dmax= 2.0e-02 nm, Epot= -1.00885e+06 Fmax= 1.70220e+04, atom= 423\n",
      "Step=  217, Dmax= 2.4e-02 nm, Epot= -1.00896e+06 Fmax= 1.91736e+04, atom= 423\n",
      "Step=  218, Dmax= 2.8e-02 nm, Epot= -1.00901e+06 Fmax= 2.42476e+04, atom= 423\n",
      "Step=  219, Dmax= 3.4e-02 nm, Epot= -1.00907e+06 Fmax= 2.76979e+04, atom= 423\n",
      "Step=  221, Dmax= 2.0e-02 nm, Epot= -1.00955e+06 Fmax= 3.60434e+03, atom= 423\n",
      "Step=  222, Dmax= 2.5e-02 nm, Epot= -1.00974e+06 Fmax= 3.35666e+04, atom= 423\n",
      "Step=  223, Dmax= 2.9e-02 nm, Epot= -1.01034e+06 Fmax= 1.18783e+04, atom= 423\n",
      "Step=  225, Dmax= 1.8e-02 nm, Epot= -1.01045e+06 Fmax= 1.51836e+04, atom= 423\n",
      "Step=  226, Dmax= 2.1e-02 nm, Epot= -1.01056e+06 Fmax= 1.73652e+04, atom= 423\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Step=  227, Dmax= 2.5e-02 nm, Epot= -1.01064e+06 Fmax= 2.15304e+04, atom= 423\n",
      "Step=  228, Dmax= 3.1e-02 nm, Epot= -1.01070e+06 Fmax= 2.50929e+04, atom= 423\n",
      "Step=  230, Dmax= 1.8e-02 nm, Epot= -1.01110e+06 Fmax= 2.87047e+03, atom= 423\n",
      "Step=  231, Dmax= 2.2e-02 nm, Epot= -1.01141e+06 Fmax= 3.11958e+04, atom= 423\n",
      "Step=  232, Dmax= 2.6e-02 nm, Epot= -1.01195e+06 Fmax= 9.49833e+03, atom= 423\n",
      "Step=  234, Dmax= 1.6e-02 nm, Epot= -1.01206e+06 Fmax= 1.48259e+04, atom= 423\n",
      "Step=  235, Dmax= 1.9e-02 nm, Epot= -1.01220e+06 Fmax= 1.42815e+04, atom= 423\n",
      "Step=  236, Dmax= 2.3e-02 nm, Epot= -1.01224e+06 Fmax= 2.06297e+04, atom= 423\n",
      "Step=  237, Dmax= 2.7e-02 nm, Epot= -1.01236e+06 Fmax= 2.11715e+04, atom= 423\n",
      "Step=  239, Dmax= 1.6e-02 nm, Epot= -1.01267e+06 Fmax= 3.96761e+03, atom= 423\n",
      "Step=  240, Dmax= 2.0e-02 nm, Epot= -1.01283e+06 Fmax= 2.60435e+04, atom= 423\n",
      "Step=  241, Dmax= 2.4e-02 nm, Epot= -1.01321e+06 Fmax= 1.02632e+04, atom= 423\n",
      "Step=  243, Dmax= 1.4e-02 nm, Epot= -1.01333e+06 Fmax= 1.14127e+04, atom= 423\n",
      "Step=  244, Dmax= 1.7e-02 nm, Epot= -1.01343e+06 Fmax= 1.46968e+04, atom= 423\n",
      "Step=  245, Dmax= 2.0e-02 nm, Epot= -1.01354e+06 Fmax= 1.65253e+04, atom= 423\n",
      "Step=  246, Dmax= 2.4e-02 nm, Epot= -1.01360e+06 Fmax= 2.09471e+04, atom= 423\n",
      "Step=  247, Dmax= 2.9e-02 nm, Epot= -1.01366e+06 Fmax= 2.39078e+04, atom= 423\n",
      "Step=  249, Dmax= 1.8e-02 nm, Epot= -1.01403e+06 Fmax= 3.10486e+03, atom= 423\n",
      "Step=  250, Dmax= 2.1e-02 nm, Epot= -1.01426e+06 Fmax= 2.89521e+04, atom= 423\n",
      "Step=  251, Dmax= 2.5e-02 nm, Epot= -1.01471e+06 Fmax= 1.01644e+04, atom= 423\n",
      "Step=  253, Dmax= 1.5e-02 nm, Epot= -1.01482e+06 Fmax= 1.31633e+04, atom= 423\n",
      "Step=  254, Dmax= 1.8e-02 nm, Epot= -1.01492e+06 Fmax= 1.48954e+04, atom= 423\n",
      "Step=  255, Dmax= 2.2e-02 nm, Epot= -1.01499e+06 Fmax= 1.86560e+04, atom= 423\n",
      "Step=  256, Dmax= 2.6e-02 nm, Epot= -1.01506e+06 Fmax= 2.15826e+04, atom= 423\n",
      "Step=  257, Dmax= 3.2e-02 nm, Epot= -1.01507e+06 Fmax= 2.65798e+04, atom= 423\n",
      "Step=  259, Dmax= 1.9e-02 nm, Epot= -1.01550e+06 Fmax= 2.46012e+03, atom= 423\n",
      "Step=  260, Dmax= 2.3e-02 nm, Epot= -1.01584e+06 Fmax= 3.15780e+04, atom= 423\n",
      "Step=  261, Dmax= 2.7e-02 nm, Epot= -1.01636e+06 Fmax= 1.06162e+04, atom= 423\n",
      "Step=  263, Dmax= 1.6e-02 nm, Epot= -1.01645e+06 Fmax= 1.45111e+04, atom= 423\n",
      "Step=  264, Dmax= 2.0e-02 nm, Epot= -1.01655e+06 Fmax= 1.56532e+04, atom= 423\n",
      "Step=  265, Dmax= 2.4e-02 nm, Epot= -1.01659e+06 Fmax= 2.04111e+04, atom= 423\n",
      "Step=  266, Dmax= 2.8e-02 nm, Epot= -1.01666e+06 Fmax= 2.27981e+04, atom= 423\n",
      "Step=  268, Dmax= 1.7e-02 nm, Epot= -1.01699e+06 Fmax= 3.10591e+03, atom= 423\n",
      "Step=  269, Dmax= 2.0e-02 nm, Epot= -1.01715e+06 Fmax= 2.84092e+04, atom= 423\n",
      "Step=  270, Dmax= 2.4e-02 nm, Epot= -1.01759e+06 Fmax= 9.17096e+03, atom= 423\n",
      "Step=  272, Dmax= 1.5e-02 nm, Epot= -1.01768e+06 Fmax= 1.33303e+04, atom= 423\n",
      "Step=  273, Dmax= 1.8e-02 nm, Epot= -1.01779e+06 Fmax= 1.36071e+04, atom= 423\n",
      "Step=  274, Dmax= 2.1e-02 nm, Epot= -1.01783e+06 Fmax= 1.87101e+04, atom= 423\n",
      "Step=  275, Dmax= 2.5e-02 nm, Epot= -1.01792e+06 Fmax= 2.00090e+04, atom= 423\n",
      "Step=  277, Dmax= 1.5e-02 nm, Epot= -1.01818e+06 Fmax= 3.27504e+03, atom= 423\n",
      "Step=  278, Dmax= 1.8e-02 nm, Epot= -1.01834e+06 Fmax= 2.44980e+04, atom= 423\n",
      "Step=  279, Dmax= 2.2e-02 nm, Epot= -1.01868e+06 Fmax= 9.13184e+03, atom= 423\n",
      "Step=  281, Dmax= 1.3e-02 nm, Epot= -1.01878e+06 Fmax= 1.09614e+04, atom= 423\n",
      "Step=  282, Dmax= 1.6e-02 nm, Epot= -1.01887e+06 Fmax= 1.32107e+04, atom= 423\n",
      "Step=  283, Dmax= 1.9e-02 nm, Epot= -1.01895e+06 Fmax= 1.57232e+04, atom= 423\n",
      "Step=  284, Dmax= 2.3e-02 nm, Epot= -1.01900e+06 Fmax= 1.89815e+04, atom= 423\n",
      "Step=  285, Dmax= 2.7e-02 nm, Epot= -1.01904e+06 Fmax= 2.25982e+04, atom= 423\n",
      "Step=  287, Dmax= 1.6e-02 nm, Epot= -1.01936e+06 Fmax= 2.43405e+03, atom= 423\n",
      "Step=  288, Dmax= 2.0e-02 nm, Epot= -1.01963e+06 Fmax= 2.72042e+04, atom= 423\n",
      "Step=  289, Dmax= 2.4e-02 nm, Epot= -1.02003e+06 Fmax= 9.04514e+03, atom= 423\n",
      "Step=  291, Dmax= 1.4e-02 nm, Epot= -1.02011e+06 Fmax= 1.26009e+04, atom= 423\n",
      "Step=  292, Dmax= 1.7e-02 nm, Epot= -1.02020e+06 Fmax= 1.33812e+04, atom= 423\n",
      "Step=  293, Dmax= 2.0e-02 nm, Epot= -1.02025e+06 Fmax= 1.77304e+04, atom= 423\n",
      "Step=  294, Dmax= 2.4e-02 nm, Epot= -1.02032e+06 Fmax= 1.95471e+04, atom= 423\n",
      "Step=  296, Dmax= 1.5e-02 nm, Epot= -1.02057e+06 Fmax= 2.80629e+03, atom= 423\n",
      "Step=  297, Dmax= 1.8e-02 nm, Epot= -1.02075e+06 Fmax= 2.42997e+04, atom= 423\n",
      "Step=  298, Dmax= 2.1e-02 nm, Epot= -1.02108e+06 Fmax= 8.07690e+03, atom= 423\n",
      "Step=  300, Dmax= 1.3e-02 nm, Epot= -1.02117e+06 Fmax= 1.13150e+04, atom= 423\n",
      "Step=  301, Dmax= 1.5e-02 nm, Epot= -1.02126e+06 Fmax= 1.19272e+04, atom= 423\n",
      "Step=  302, Dmax= 1.8e-02 nm, Epot= -1.02132e+06 Fmax= 1.59457e+04, atom= 423\n",
      "Step=  303, Dmax= 2.2e-02 nm, Epot= -1.02139e+06 Fmax= 1.74821e+04, atom= 423\n",
      "Step=  304, Dmax= 2.6e-02 nm, Epot= -1.02140e+06 Fmax= 2.25158e+04, atom= 423\n",
      "Step=  305, Dmax= 3.1e-02 nm, Epot= -1.02143e+06 Fmax= 2.54575e+04, atom= 423\n",
      "Step=  307, Dmax= 1.9e-02 nm, Epot= -1.02181e+06 Fmax= 3.39093e+03, atom= 423\n",
      "Step=  308, Dmax= 2.3e-02 nm, Epot= -1.02182e+06 Fmax= 3.10868e+04, atom= 423\n",
      "Step=  309, Dmax= 2.7e-02 nm, Epot= -1.02231e+06 Fmax= 1.07332e+04, atom= 423\n",
      "Step=  311, Dmax= 1.6e-02 nm, Epot= -1.02237e+06 Fmax= 1.42532e+04, atom= 423\n",
      "Step=  312, Dmax= 2.0e-02 nm, Epot= -1.02244e+06 Fmax= 1.57056e+04, atom= 423\n",
      "Step=  313, Dmax= 2.3e-02 nm, Epot= -1.02247e+06 Fmax= 2.02063e+04, atom= 423\n",
      "Step=  314, Dmax= 2.8e-02 nm, Epot= -1.02251e+06 Fmax= 2.27543e+04, atom= 423\n",
      "Step=  316, Dmax= 1.7e-02 nm, Epot= -1.02282e+06 Fmax= 3.03555e+03, atom= 423\n",
      "Step=  317, Dmax= 2.0e-02 nm, Epot= -1.02289e+06 Fmax= 2.82251e+04, atom= 423\n",
      "Step=  318, Dmax= 2.4e-02 nm, Epot= -1.02331e+06 Fmax= 9.23300e+03, atom= 423\n",
      "Step=  320, Dmax= 1.5e-02 nm, Epot= -1.02338e+06 Fmax= 1.31394e+04, atom= 423\n",
      "Step=  321, Dmax= 1.8e-02 nm, Epot= -1.02346e+06 Fmax= 1.37243e+04, atom= 423\n",
      "Step=  322, Dmax= 2.1e-02 nm, Epot= -1.02349e+06 Fmax= 1.84259e+04, atom= 423\n",
      "Step=  323, Dmax= 2.5e-02 nm, Epot= -1.02354e+06 Fmax= 2.01734e+04, atom= 423\n",
      "Step=  325, Dmax= 1.5e-02 nm, Epot= -1.02380e+06 Fmax= 3.00633e+03, atom= 423\n",
      "Step=  326, Dmax= 1.8e-02 nm, Epot= -1.02390e+06 Fmax= 2.47887e+04, atom= 423\n",
      "Step=  327, Dmax= 2.2e-02 nm, Epot= -1.02423e+06 Fmax= 8.71109e+03, atom= 423\n",
      "Step=  329, Dmax= 1.3e-02 nm, Epot= -1.02431e+06 Fmax= 1.13482e+04, atom= 423\n",
      "Step=  330, Dmax= 1.6e-02 nm, Epot= -1.02438e+06 Fmax= 1.27017e+04, atom= 423\n",
      "Step=  331, Dmax= 1.9e-02 nm, Epot= -1.02443e+06 Fmax= 1.61614e+04, atom= 423\n",
      "Step=  332, Dmax= 2.3e-02 nm, Epot= -1.02448e+06 Fmax= 1.83826e+04, atom= 423\n",
      "Step=  334, Dmax= 1.4e-02 nm, Epot= -1.02470e+06 Fmax= 2.35833e+03, atom= 423\n",
      "Step=  335, Dmax= 1.6e-02 nm, Epot= -1.02489e+06 Fmax= 2.26776e+04, atom= 423\n",
      "Step=  336, Dmax= 2.0e-02 nm, Epot= -1.02518e+06 Fmax= 7.37148e+03, atom= 423\n",
      "Step=  338, Dmax= 1.2e-02 nm, Epot= -1.02525e+06 Fmax= 1.05867e+04, atom= 423\n",
      "Step=  339, Dmax= 1.4e-02 nm, Epot= -1.02533e+06 Fmax= 1.09975e+04, atom= 423\n",
      "Step=  340, Dmax= 1.7e-02 nm, Epot= -1.02538e+06 Fmax= 1.48320e+04, atom= 423\n",
      "Step=  341, Dmax= 2.0e-02 nm, Epot= -1.02545e+06 Fmax= 1.62040e+04, atom= 423\n",
      "Step=  342, Dmax= 2.4e-02 nm, Epot= -1.02545e+06 Fmax= 2.08910e+04, atom= 423\n",
      "Step=  343, Dmax= 2.9e-02 nm, Epot= -1.02547e+06 Fmax= 2.36631e+04, atom= 423\n",
      "Step=  345, Dmax= 1.8e-02 nm, Epot= -1.02580e+06 Fmax= 3.10013e+03, atom= 423\n",
      "Step=  346, Dmax= 2.1e-02 nm, Epot= -1.02581e+06 Fmax= 2.90157e+04, atom= 423\n",
      "Step=  347, Dmax= 2.5e-02 nm, Epot= -1.02624e+06 Fmax= 9.74868e+03, atom= 423\n",
      "Step=  349, Dmax= 1.5e-02 nm, Epot= -1.02629e+06 Fmax= 1.34556e+04, atom= 423\n",
      "Step=  350, Dmax= 1.8e-02 nm, Epot= -1.02636e+06 Fmax= 1.43178e+04, atom= 423\n",
      "Step=  351, Dmax= 2.2e-02 nm, Epot= -1.02637e+06 Fmax= 1.90299e+04, atom= 423\n",
      "Step=  352, Dmax= 2.6e-02 nm, Epot= -1.02642e+06 Fmax= 2.08294e+04, atom= 423\n",
      "Step=  354, Dmax= 1.6e-02 nm, Epot= -1.02668e+06 Fmax= 3.10901e+03, atom= 423\n",
      "Step=  355, Dmax= 1.9e-02 nm, Epot= -1.02671e+06 Fmax= 2.57890e+04, atom= 423\n",
      "Step=  356, Dmax= 2.3e-02 nm, Epot= -1.02707e+06 Fmax= 8.91369e+03, atom= 423\n",
      "Step=  358, Dmax= 1.4e-02 nm, Epot= -1.02713e+06 Fmax= 1.18178e+04, atom= 423\n",
      "Step=  359, Dmax= 1.6e-02 nm, Epot= -1.02719e+06 Fmax= 1.31129e+04, atom= 423\n",
      "Step=  360, Dmax= 2.0e-02 nm, Epot= -1.02722e+06 Fmax= 1.67010e+04, atom= 423\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Step=  361, Dmax= 2.3e-02 nm, Epot= -1.02726e+06 Fmax= 1.91349e+04, atom= 423\n",
      "Step=  363, Dmax= 1.4e-02 nm, Epot= -1.02749e+06 Fmax= 2.37342e+03, atom= 423\n",
      "Step=  364, Dmax= 1.7e-02 nm, Epot= -1.02763e+06 Fmax= 2.34743e+04, atom= 423\n",
      "Step=  365, Dmax= 2.0e-02 nm, Epot= -1.02793e+06 Fmax= 7.62096e+03, atom= 423\n",
      "Step=  367, Dmax= 1.2e-02 nm, Epot= -1.02799e+06 Fmax= 1.10235e+04, atom= 423\n",
      "Step=  368, Dmax= 1.5e-02 nm, Epot= -1.02806e+06 Fmax= 1.12822e+04, atom= 423\n",
      "Step=  369, Dmax= 1.7e-02 nm, Epot= -1.02809e+06 Fmax= 1.55248e+04, atom= 423\n",
      "Step=  370, Dmax= 2.1e-02 nm, Epot= -1.02815e+06 Fmax= 1.65279e+04, atom= 423\n",
      "Step=  372, Dmax= 1.3e-02 nm, Epot= -1.02833e+06 Fmax= 2.72326e+03, atom= 423\n",
      "Step=  373, Dmax= 1.5e-02 nm, Epot= -1.02844e+06 Fmax= 2.04286e+04, atom= 423\n",
      "Step=  374, Dmax= 1.8e-02 nm, Epot= -1.02867e+06 Fmax= 7.40483e+03, atom= 423\n",
      "Step=  376, Dmax= 1.1e-02 nm, Epot= -1.02874e+06 Fmax= 9.23985e+03, atom= 423\n",
      "Step=  377, Dmax= 1.3e-02 nm, Epot= -1.02880e+06 Fmax= 1.07866e+04, atom= 423\n",
      "Step=  378, Dmax= 1.6e-02 nm, Epot= -1.02886e+06 Fmax= 1.31668e+04, atom= 423\n",
      "Step=  379, Dmax= 1.9e-02 nm, Epot= -1.02890e+06 Fmax= 1.56402e+04, atom= 423\n",
      "Step=  380, Dmax= 2.3e-02 nm, Epot= -1.02892e+06 Fmax= 1.87809e+04, atom= 423\n",
      "Step=  382, Dmax= 1.4e-02 nm, Epot= -1.02914e+06 Fmax= 1.91730e+03, atom= 423\n",
      "Step=  383, Dmax= 1.6e-02 nm, Epot= -1.02934e+06 Fmax= 2.29182e+04, atom= 423\n",
      "Step=  384, Dmax= 1.9e-02 nm, Epot= -1.02963e+06 Fmax= 7.09961e+03, atom= 423\n",
      "Step=  386, Dmax= 1.2e-02 nm, Epot= -1.02969e+06 Fmax= 1.07894e+04, atom= 423\n",
      "Step=  387, Dmax= 1.4e-02 nm, Epot= -1.02975e+06 Fmax= 1.07636e+04, atom= 423\n",
      "Step=  388, Dmax= 1.7e-02 nm, Epot= -1.02978e+06 Fmax= 1.49786e+04, atom= 423\n",
      "Step=  389, Dmax= 2.0e-02 nm, Epot= -1.02984e+06 Fmax= 1.59941e+04, atom= 423\n",
      "Step=  391, Dmax= 1.2e-02 nm, Epot= -1.03001e+06 Fmax= 2.57085e+03, atom= 423\n",
      "Step=  392, Dmax= 1.5e-02 nm, Epot= -1.03011e+06 Fmax= 1.98195e+04, atom= 423\n",
      "Step=  393, Dmax= 1.7e-02 nm, Epot= -1.03033e+06 Fmax= 6.96692e+03, atom= 423\n",
      "Step=  395, Dmax= 1.0e-02 nm, Epot= -1.03039e+06 Fmax= 9.11712e+03, atom= 423\n",
      "Step=  396, Dmax= 1.3e-02 nm, Epot= -1.03046e+06 Fmax= 1.01225e+04, atom= 423\n",
      "Step=  397, Dmax= 1.5e-02 nm, Epot= -1.03050e+06 Fmax= 1.30218e+04, atom= 423\n",
      "Step=  398, Dmax= 1.8e-02 nm, Epot= -1.03055e+06 Fmax= 1.46491e+04, atom= 423\n",
      "Step=  399, Dmax= 2.2e-02 nm, Epot= -1.03056e+06 Fmax= 1.86232e+04, atom= 423\n",
      "Step=  400, Dmax= 2.6e-02 nm, Epot= -1.03058e+06 Fmax= 2.11071e+04, atom= 423\n",
      "Step=  402, Dmax= 1.6e-02 nm, Epot= -1.03084e+06 Fmax= 2.77602e+03, atom= 423\n",
      "Step=  403, Dmax= 1.9e-02 nm, Epot= -1.03085e+06 Fmax= 2.59633e+04, atom= 423\n",
      "Step=  404, Dmax= 2.3e-02 nm, Epot= -1.03120e+06 Fmax= 8.67904e+03, atom= 423\n",
      "Step=  406, Dmax= 1.4e-02 nm, Epot= -1.03125e+06 Fmax= 1.19861e+04, atom= 423\n",
      "Step=  407, Dmax= 1.6e-02 nm, Epot= -1.03130e+06 Fmax= 1.28966e+04, atom= 423\n",
      "Step=  408, Dmax= 1.9e-02 nm, Epot= -1.03132e+06 Fmax= 1.68273e+04, atom= 423\n",
      "Step=  409, Dmax= 2.3e-02 nm, Epot= -1.03135e+06 Fmax= 1.89253e+04, atom= 423\n",
      "Step=  411, Dmax= 1.4e-02 nm, Epot= -1.03157e+06 Fmax= 2.52055e+03, atom= 423\n",
      "Step=  412, Dmax= 1.7e-02 nm, Epot= -1.03163e+06 Fmax= 2.33283e+04, atom= 423\n",
      "Step=  413, Dmax= 2.0e-02 nm, Epot= -1.03192e+06 Fmax= 7.66708e+03, atom= 423\n",
      "Step=  415, Dmax= 1.2e-02 nm, Epot= -1.03196e+06 Fmax= 1.09266e+04, atom= 423\n",
      "Step=  416, Dmax= 1.5e-02 nm, Epot= -1.03203e+06 Fmax= 1.13091e+04, atom= 423\n",
      "Step=  417, Dmax= 1.7e-02 nm, Epot= -1.03204e+06 Fmax= 1.54274e+04, atom= 423\n",
      "Step=  418, Dmax= 2.1e-02 nm, Epot= -1.03209e+06 Fmax= 1.65306e+04, atom= 423\n",
      "Step=  420, Dmax= 1.3e-02 nm, Epot= -1.03227e+06 Fmax= 2.66657e+03, atom= 423\n",
      "Step=  421, Dmax= 1.5e-02 nm, Epot= -1.03233e+06 Fmax= 2.04017e+04, atom= 423\n",
      "Step=  422, Dmax= 1.8e-02 nm, Epot= -1.03256e+06 Fmax= 7.35351e+03, atom= 423\n",
      "Step=  424, Dmax= 1.1e-02 nm, Epot= -1.03261e+06 Fmax= 9.24147e+03, atom= 423\n",
      "Step=  425, Dmax= 1.3e-02 nm, Epot= -1.03267e+06 Fmax= 1.07326e+04, atom= 423\n",
      "Step=  426, Dmax= 1.6e-02 nm, Epot= -1.03271e+06 Fmax= 1.31511e+04, atom= 423\n",
      "Step=  427, Dmax= 1.9e-02 nm, Epot= -1.03274e+06 Fmax= 1.55776e+04, atom= 423\n",
      "Step=  428, Dmax= 2.2e-02 nm, Epot= -1.03275e+06 Fmax= 1.87459e+04, atom= 423\n",
      "Step=  430, Dmax= 1.3e-02 nm, Epot= -1.03296e+06 Fmax= 1.89205e+03, atom= 423\n",
      "Step=  431, Dmax= 1.6e-02 nm, Epot= -1.03311e+06 Fmax= 2.28640e+04, atom= 423\n",
      "Step=  432, Dmax= 1.9e-02 nm, Epot= -1.03339e+06 Fmax= 7.06347e+03, atom= 423\n",
      "Step=  434, Dmax= 1.2e-02 nm, Epot= -1.03343e+06 Fmax= 1.07735e+04, atom= 423\n",
      "Step=  435, Dmax= 1.4e-02 nm, Epot= -1.03349e+06 Fmax= 1.07182e+04, atom= 423\n",
      "Step=  436, Dmax= 1.7e-02 nm, Epot= -1.03351e+06 Fmax= 1.49505e+04, atom= 423\n",
      "Step=  437, Dmax= 2.0e-02 nm, Epot= -1.03355e+06 Fmax= 1.59333e+04, atom= 423\n",
      "Step=  439, Dmax= 1.2e-02 nm, Epot= -1.03371e+06 Fmax= 2.58011e+03, atom= 423\n",
      "Step=  440, Dmax= 1.4e-02 nm, Epot= -1.03378e+06 Fmax= 1.97514e+04, atom= 423\n",
      "Step=  441, Dmax= 1.7e-02 nm, Epot= -1.03399e+06 Fmax= 6.96019e+03, atom= 423\n",
      "Step=  443, Dmax= 1.0e-02 nm, Epot= -1.03404e+06 Fmax= 9.07646e+03, atom= 423\n",
      "Step=  444, Dmax= 1.3e-02 nm, Epot= -1.03410e+06 Fmax= 1.01091e+04, atom= 423\n",
      "Step=  445, Dmax= 1.5e-02 nm, Epot= -1.03413e+06 Fmax= 1.29673e+04, atom= 423\n",
      "Step=  446, Dmax= 1.8e-02 nm, Epot= -1.03417e+06 Fmax= 1.46259e+04, atom= 423\n",
      "Step=  447, Dmax= 2.2e-02 nm, Epot= -1.03417e+06 Fmax= 1.85483e+04, atom= 423\n",
      "Step=  448, Dmax= 2.6e-02 nm, Epot= -1.03418e+06 Fmax= 2.10707e+04, atom= 423\n",
      "Step=  450, Dmax= 1.6e-02 nm, Epot= -1.03444e+06 Fmax= 2.74037e+03, atom= 423\n",
      "Step=  452, Dmax= 9.4e-03 nm, Epot= -1.03453e+06 Fmax= 1.15269e+04, atom= 423\n",
      "Step=  453, Dmax= 1.1e-02 nm, Epot= -1.03462e+06 Fmax= 5.69578e+03, atom= 423\n",
      "Step=  454, Dmax= 1.3e-02 nm, Epot= -1.03463e+06 Fmax= 1.49070e+04, atom= 423\n",
      "Step=  455, Dmax= 1.6e-02 nm, Epot= -1.03474e+06 Fmax= 9.87823e+03, atom= 423\n",
      "Step=  457, Dmax= 9.7e-03 nm, Epot= -1.03482e+06 Fmax= 4.97377e+03, atom= 423\n",
      "Step=  458, Dmax= 1.2e-02 nm, Epot= -1.03485e+06 Fmax= 1.29024e+04, atom= 423\n",
      "Step=  459, Dmax= 1.4e-02 nm, Epot= -1.03495e+06 Fmax= 8.48760e+03, atom= 423\n",
      "Step=  461, Dmax= 8.4e-03 nm, Epot= -1.03502e+06 Fmax= 4.36039e+03, atom= 423\n",
      "Step=  462, Dmax= 1.0e-02 nm, Epot= -1.03507e+06 Fmax= 1.10300e+04, atom= 423\n",
      "Step=  463, Dmax= 1.2e-02 nm, Epot= -1.03515e+06 Fmax= 7.48523e+03, atom= 423\n",
      "Step=  464, Dmax= 1.4e-02 nm, Epot= -1.03515e+06 Fmax= 1.46662e+04, atom= 423\n",
      "Step=  465, Dmax= 1.7e-02 nm, Epot= -1.03524e+06 Fmax= 1.19733e+04, atom= 423\n",
      "Step=  467, Dmax= 1.0e-02 nm, Epot= -1.03534e+06 Fmax= 3.99636e+03, atom= 423\n",
      "Step=  468, Dmax= 1.3e-02 nm, Epot= -1.03537e+06 Fmax= 1.52281e+04, atom= 423\n",
      "Step=  469, Dmax= 1.5e-02 nm, Epot= -1.03550e+06 Fmax= 7.77789e+03, atom= 423\n",
      "Step=  471, Dmax= 9.0e-03 nm, Epot= -1.03556e+06 Fmax= 6.03672e+03, atom= 423\n",
      "Step=  472, Dmax= 1.1e-02 nm, Epot= -1.03560e+06 Fmax= 1.05112e+04, atom= 423\n",
      "Step=  473, Dmax= 1.3e-02 nm, Epot= -1.03566e+06 Fmax= 9.39050e+03, atom= 423\n",
      "Step=  474, Dmax= 1.6e-02 nm, Epot= -1.03567e+06 Fmax= 1.44209e+04, atom= 423\n",
      "Step=  475, Dmax= 1.9e-02 nm, Epot= -1.03573e+06 Fmax= 1.42088e+04, atom= 423\n",
      "Step=  477, Dmax= 1.1e-02 nm, Epot= -1.03586e+06 Fmax= 2.96164e+03, atom= 423\n",
      "Step=  478, Dmax= 1.3e-02 nm, Epot= -1.03590e+06 Fmax= 1.77143e+04, atom= 423\n",
      "Step=  479, Dmax= 1.6e-02 nm, Epot= -1.03607e+06 Fmax= 7.04122e+03, atom= 423\n",
      "Step=  481, Dmax= 9.7e-03 nm, Epot= -1.03612e+06 Fmax= 7.81949e+03, atom= 423\n",
      "Step=  482, Dmax= 1.2e-02 nm, Epot= -1.03616e+06 Fmax= 9.97424e+03, atom= 423\n",
      "Step=  483, Dmax= 1.4e-02 nm, Epot= -1.03621e+06 Fmax= 1.14214e+04, atom= 423\n",
      "Step=  484, Dmax= 1.7e-02 nm, Epot= -1.03623e+06 Fmax= 1.41760e+04, atom= 423\n",
      "Step=  485, Dmax= 2.0e-02 nm, Epot= -1.03625e+06 Fmax= 1.65946e+04, atom= 423\n",
      "Step=  487, Dmax= 1.2e-02 nm, Epot= -1.03642e+06 Fmax= 1.87441e+03, atom= 423\n",
      "Step=  488, Dmax= 1.4e-02 nm, Epot= -1.03654e+06 Fmax= 2.03323e+04, atom= 423\n",
      "Step=  489, Dmax= 1.7e-02 nm, Epot= -1.03676e+06 Fmax= 6.34285e+03, atom= 423\n",
      "Step=  491, Dmax= 1.0e-02 nm, Epot= -1.03680e+06 Fmax= 9.66235e+03, atom= 423\n",
      "Step=  492, Dmax= 1.2e-02 nm, Epot= -1.03685e+06 Fmax= 9.47879e+03, atom= 423\n",
      "Step=  493, Dmax= 1.5e-02 nm, Epot= -1.03687e+06 Fmax= 1.35325e+04, atom= 423\n",
      "Step=  494, Dmax= 1.8e-02 nm, Epot= -1.03691e+06 Fmax= 1.39889e+04, atom= 423\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Step=  496, Dmax= 1.1e-02 nm, Epot= -1.03704e+06 Fmax= 2.53658e+03, atom= 423\n",
      "Step=  497, Dmax= 1.3e-02 nm, Epot= -1.03710e+06 Fmax= 1.73077e+04, atom= 423\n",
      "Step=  498, Dmax= 1.6e-02 nm, Epot= -1.03727e+06 Fmax= 6.55071e+03, atom= 423\n",
      "Step=  500, Dmax= 9.3e-03 nm, Epot= -1.03731e+06 Fmax= 7.73159e+03, atom= 423\n",
      "Step=  501, Dmax= 1.1e-02 nm, Epot= -1.03736e+06 Fmax= 9.44792e+03, atom= 423\n",
      "Step=  502, Dmax= 1.3e-02 nm, Epot= -1.03740e+06 Fmax= 1.11108e+04, atom= 423\n",
      "Step=  503, Dmax= 1.6e-02 nm, Epot= -1.03742e+06 Fmax= 1.36095e+04, atom= 423\n",
      "Step=  504, Dmax= 1.9e-02 nm, Epot= -1.03744e+06 Fmax= 1.59510e+04, atom= 423\n",
      "Step=  506, Dmax= 1.2e-02 nm, Epot= -1.03760e+06 Fmax= 1.81012e+03, atom= 423\n",
      "Step=  507, Dmax= 1.4e-02 nm, Epot= -1.03771e+06 Fmax= 1.95103e+04, atom= 423\n",
      "Step=  508, Dmax= 1.7e-02 nm, Epot= -1.03792e+06 Fmax= 6.18528e+03, atom= 423\n",
      "Step=  510, Dmax= 1.0e-02 nm, Epot= -1.03796e+06 Fmax= 9.16480e+03, atom= 423\n",
      "Step=  511, Dmax= 1.2e-02 nm, Epot= -1.03801e+06 Fmax= 9.31255e+03, atom= 423\n",
      "Step=  512, Dmax= 1.4e-02 nm, Epot= -1.03803e+06 Fmax= 1.27817e+04, atom= 423\n",
      "Step=  513, Dmax= 1.7e-02 nm, Epot= -1.03807e+06 Fmax= 1.37893e+04, atom= 423\n",
      "Step=  515, Dmax= 1.0e-02 nm, Epot= -1.03819e+06 Fmax= 2.14441e+03, atom= 423\n",
      "Step=  516, Dmax= 1.2e-02 nm, Epot= -1.03827e+06 Fmax= 1.70512e+04, atom= 423\n",
      "Step=  517, Dmax= 1.5e-02 nm, Epot= -1.03843e+06 Fmax= 5.92677e+03, atom= 423\n",
      "Step=  519, Dmax= 9.0e-03 nm, Epot= -1.03848e+06 Fmax= 7.86707e+03, atom= 423\n",
      "Step=  520, Dmax= 1.1e-02 nm, Epot= -1.03852e+06 Fmax= 8.64314e+03, atom= 423\n",
      "Step=  521, Dmax= 1.3e-02 nm, Epot= -1.03856e+06 Fmax= 1.12079e+04, atom= 423\n",
      "Step=  522, Dmax= 1.6e-02 nm, Epot= -1.03859e+06 Fmax= 1.25448e+04, atom= 423\n",
      "Step=  523, Dmax= 1.9e-02 nm, Epot= -1.03860e+06 Fmax= 1.60059e+04, atom= 423\n",
      "Step=  524, Dmax= 2.2e-02 nm, Epot= -1.03861e+06 Fmax= 1.81245e+04, atom= 423\n",
      "Step=  526, Dmax= 1.3e-02 nm, Epot= -1.03880e+06 Fmax= 2.37607e+03, atom= 423\n",
      "Step=  527, Dmax= 1.6e-02 nm, Epot= -1.03881e+06 Fmax= 2.22864e+04, atom= 423\n",
      "Step=  528, Dmax= 1.9e-02 nm, Epot= -1.03907e+06 Fmax= 7.39106e+03, atom= 423\n",
      "Step=  530, Dmax= 1.2e-02 nm, Epot= -1.03910e+06 Fmax= 1.03446e+04, atom= 423\n",
      "Step=  531, Dmax= 1.4e-02 nm, Epot= -1.03914e+06 Fmax= 1.09924e+04, atom= 423\n",
      "Step=  532, Dmax= 1.7e-02 nm, Epot= -1.03915e+06 Fmax= 1.45251e+04, atom= 423\n",
      "Step=  533, Dmax= 2.0e-02 nm, Epot= -1.03918e+06 Fmax= 1.61526e+04, atom= 423\n",
      "Step=  535, Dmax= 1.2e-02 nm, Epot= -1.03933e+06 Fmax= 2.25432e+03, atom= 423\n",
      "Step=  536, Dmax= 1.4e-02 nm, Epot= -1.03938e+06 Fmax= 1.99021e+04, atom= 423\n",
      "Step=  537, Dmax= 1.7e-02 nm, Epot= -1.03958e+06 Fmax= 6.66708e+03, atom= 423\n",
      "Step=  539, Dmax= 1.0e-02 nm, Epot= -1.03962e+06 Fmax= 9.26923e+03, atom= 423\n",
      "Step=  540, Dmax= 1.2e-02 nm, Epot= -1.03966e+06 Fmax= 9.80926e+03, atom= 423\n",
      "Step=  541, Dmax= 1.5e-02 nm, Epot= -1.03968e+06 Fmax= 1.31187e+04, atom= 423\n",
      "Step=  542, Dmax= 1.8e-02 nm, Epot= -1.03971e+06 Fmax= 1.43151e+04, atom= 423\n",
      "Step=  544, Dmax= 1.1e-02 nm, Epot= -1.03984e+06 Fmax= 2.15543e+03, atom= 423\n",
      "Step=  545, Dmax= 1.3e-02 nm, Epot= -1.03990e+06 Fmax= 1.76421e+04, atom= 423\n",
      "Step=  546, Dmax= 1.5e-02 nm, Epot= -1.04007e+06 Fmax= 6.15060e+03, atom= 423\n",
      "Step=  548, Dmax= 9.3e-03 nm, Epot= -1.04011e+06 Fmax= 8.08976e+03, atom= 423\n",
      "Step=  549, Dmax= 1.1e-02 nm, Epot= -1.04015e+06 Fmax= 9.03533e+03, atom= 423\n",
      "Step=  550, Dmax= 1.3e-02 nm, Epot= -1.04018e+06 Fmax= 1.14614e+04, atom= 423\n",
      "Step=  551, Dmax= 1.6e-02 nm, Epot= -1.04021e+06 Fmax= 1.31773e+04, atom= 423\n",
      "Step=  552, Dmax= 1.9e-02 nm, Epot= -1.04021e+06 Fmax= 1.62931e+04, atom= 423\n",
      "Step=  553, Dmax= 2.3e-02 nm, Epot= -1.04021e+06 Fmax= 1.91205e+04, atom= 423\n",
      "Step=  555, Dmax= 1.4e-02 nm, Epot= -1.04042e+06 Fmax= 2.14907e+03, atom= 423\n",
      "Step=  556, Dmax= 1.7e-02 nm, Epot= -1.04042e+06 Fmax= 2.33851e+04, atom= 423\n",
      "Step=  557, Dmax= 2.0e-02 nm, Epot= -1.04070e+06 Fmax= 7.36720e+03, atom= 423\n",
      "Step=  559, Dmax= 1.2e-02 nm, Epot= -1.04072e+06 Fmax= 1.10578e+04, atom= 423\n",
      "Step=  560, Dmax= 1.4e-02 nm, Epot= -1.04076e+06 Fmax= 1.09910e+04, atom= 423\n",
      "Step=  562, Dmax= 8.6e-03 nm, Epot= -1.04085e+06 Fmax= 2.23837e+03, atom= 423\n",
      "Step=  563, Dmax= 1.0e-02 nm, Epot= -1.04092e+06 Fmax= 1.36557e+04, atom= 423\n",
      "Step=  564, Dmax= 1.2e-02 nm, Epot= -1.04103e+06 Fmax= 5.42174e+03, atom= 423\n",
      "Step=  566, Dmax= 7.5e-03 nm, Epot= -1.04107e+06 Fmax= 6.01381e+03, atom= 423\n",
      "Step=  567, Dmax= 8.9e-03 nm, Epot= -1.04111e+06 Fmax= 7.72708e+03, atom= 423\n",
      "Step=  568, Dmax= 1.1e-02 nm, Epot= -1.04115e+06 Fmax= 8.73407e+03, atom= 423\n",
      "Step=  569, Dmax= 1.3e-02 nm, Epot= -1.04118e+06 Fmax= 1.10472e+04, atom= 423\n",
      "Step=  570, Dmax= 1.5e-02 nm, Epot= -1.04121e+06 Fmax= 1.26323e+04, atom= 423\n",
      "Step=  571, Dmax= 1.9e-02 nm, Epot= -1.04121e+06 Fmax= 1.58216e+04, atom= 423\n",
      "Step=  572, Dmax= 2.2e-02 nm, Epot= -1.04121e+06 Fmax= 1.82027e+04, atom= 423\n",
      "Step=  574, Dmax= 1.3e-02 nm, Epot= -1.04141e+06 Fmax= 2.23132e+03, atom= 423\n",
      "Step=  576, Dmax= 8.0e-03 nm, Epot= -1.04148e+06 Fmax= 1.00268e+04, atom= 423\n",
      "Step=  577, Dmax= 9.6e-03 nm, Epot= -1.04155e+06 Fmax= 4.73790e+03, atom= 423\n",
      "Step=  578, Dmax= 1.2e-02 nm, Epot= -1.04156e+06 Fmax= 1.29414e+04, atom= 423\n",
      "Step=  579, Dmax= 1.4e-02 nm, Epot= -1.04165e+06 Fmax= 8.30975e+03, atom= 423\n",
      "Step=  581, Dmax= 8.3e-03 nm, Epot= -1.04170e+06 Fmax= 4.43305e+03, atom= 423\n",
      "Step=  582, Dmax= 1.0e-02 nm, Epot= -1.04173e+06 Fmax= 1.08855e+04, atom= 423\n",
      "Step=  583, Dmax= 1.2e-02 nm, Epot= -1.04180e+06 Fmax= 7.46389e+03, atom= 423\n",
      "Step=  585, Dmax= 7.2e-03 nm, Epot= -1.04185e+06 Fmax= 3.55038e+03, atom= 423\n",
      "Step=  586, Dmax= 8.6e-03 nm, Epot= -1.04189e+06 Fmax= 9.65674e+03, atom= 423\n",
      "Step=  587, Dmax= 1.0e-02 nm, Epot= -1.04195e+06 Fmax= 6.21448e+03, atom= 423\n",
      "Step=  588, Dmax= 1.2e-02 nm, Epot= -1.04196e+06 Fmax= 1.27921e+04, atom= 423\n",
      "Step=  589, Dmax= 1.5e-02 nm, Epot= -1.04203e+06 Fmax= 1.00492e+04, atom= 423\n",
      "Step=  591, Dmax= 8.9e-03 nm, Epot= -1.04210e+06 Fmax= 3.65073e+03, atom= 423\n",
      "Step=  592, Dmax= 1.1e-02 nm, Epot= -1.04212e+06 Fmax= 1.28195e+04, atom= 423\n",
      "Step=  593, Dmax= 1.3e-02 nm, Epot= -1.04221e+06 Fmax= 6.91168e+03, atom= 423\n",
      "Step=  595, Dmax= 7.7e-03 nm, Epot= -1.04226e+06 Fmax= 4.93004e+03, atom= 423\n",
      "Step=  596, Dmax= 9.3e-03 nm, Epot= -1.04229e+06 Fmax= 9.26754e+03, atom= 423\n",
      "Step=  597, Dmax= 1.1e-02 nm, Epot= -1.04234e+06 Fmax= 7.79164e+03, atom= 423\n",
      "Step=  598, Dmax= 1.3e-02 nm, Epot= -1.04234e+06 Fmax= 1.26387e+04, atom= 423\n",
      "Step=  599, Dmax= 1.6e-02 nm, Epot= -1.04240e+06 Fmax= 1.19110e+04, atom= 423\n",
      "Step=  601, Dmax= 9.6e-03 nm, Epot= -1.04249e+06 Fmax= 2.81799e+03, atom= 423\n",
      "Step=  602, Dmax= 1.2e-02 nm, Epot= -1.04251e+06 Fmax= 1.48906e+04, atom= 423\n",
      "Step=  603, Dmax= 1.4e-02 nm, Epot= -1.04263e+06 Fmax= 6.33165e+03, atom= 423\n",
      "Step=  605, Dmax= 8.3e-03 nm, Epot= -1.04268e+06 Fmax= 6.40219e+03, atom= 423\n",
      "Step=  606, Dmax= 1.0e-02 nm, Epot= -1.04271e+06 Fmax= 8.86098e+03, atom= 423\n",
      "Step=  607, Dmax= 1.2e-02 nm, Epot= -1.04274e+06 Fmax= 9.47780e+03, atom= 423\n",
      "Step=  608, Dmax= 1.4e-02 nm, Epot= -1.04276e+06 Fmax= 1.24833e+04, atom= 423\n",
      "Step=  609, Dmax= 1.7e-02 nm, Epot= -1.04278e+06 Fmax= 1.39030e+04, atom= 423\n",
      "Step=  611, Dmax= 1.0e-02 nm, Epot= -1.04290e+06 Fmax= 1.93512e+03, atom= 423\n",
      "Step=  612, Dmax= 1.2e-02 nm, Epot= -1.04296e+06 Fmax= 1.70946e+04, atom= 423\n",
      "Step=  613, Dmax= 1.5e-02 nm, Epot= -1.04312e+06 Fmax= 5.74833e+03, atom= 423\n",
      "Step=  615, Dmax= 8.9e-03 nm, Epot= -1.04315e+06 Fmax= 7.95396e+03, atom= 423\n",
      "Step=  616, Dmax= 1.1e-02 nm, Epot= -1.04319e+06 Fmax= 8.45856e+03, atom= 423\n",
      "Step=  617, Dmax= 1.3e-02 nm, Epot= -1.04321e+06 Fmax= 1.12600e+04, atom= 423\n",
      "Step=  618, Dmax= 1.5e-02 nm, Epot= -1.04324e+06 Fmax= 1.23484e+04, atom= 423\n",
      "Step=  620, Dmax= 9.2e-03 nm, Epot= -1.04334e+06 Fmax= 1.82155e+03, atom= 423\n",
      "Step=  621, Dmax= 1.1e-02 nm, Epot= -1.04341e+06 Fmax= 1.52077e+04, atom= 423\n",
      "Step=  622, Dmax= 1.3e-02 nm, Epot= -1.04354e+06 Fmax= 5.24773e+03, atom= 423\n",
      "Step=  624, Dmax= 8.0e-03 nm, Epot= -1.04358e+06 Fmax= 7.00264e+03, atom= 423\n",
      "Step=  625, Dmax= 9.6e-03 nm, Epot= -1.04361e+06 Fmax= 7.72283e+03, atom= 423\n",
      "Step=  626, Dmax= 1.2e-02 nm, Epot= -1.04364e+06 Fmax= 9.91159e+03, atom= 423\n",
      "Step=  627, Dmax= 1.4e-02 nm, Epot= -1.04367e+06 Fmax= 1.12807e+04, atom= 423\n",
      "Step=  628, Dmax= 1.7e-02 nm, Epot= -1.04368e+06 Fmax= 1.40833e+04, atom= 423\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Step=  629, Dmax= 2.0e-02 nm, Epot= -1.04368e+06 Fmax= 1.63921e+04, atom= 423\n",
      "Step=  631, Dmax= 1.2e-02 nm, Epot= -1.04384e+06 Fmax= 1.90678e+03, atom= 423\n",
      "Step=  632, Dmax= 1.4e-02 nm, Epot= -1.04387e+06 Fmax= 2.00615e+04, atom= 423\n",
      "Step=  633, Dmax= 1.7e-02 nm, Epot= -1.04407e+06 Fmax= 6.36132e+03, atom= 423\n",
      "Step=  635, Dmax= 1.0e-02 nm, Epot= -1.04410e+06 Fmax= 9.47757e+03, atom= 423\n",
      "Step=  636, Dmax= 1.2e-02 nm, Epot= -1.04414e+06 Fmax= 9.48757e+03, atom= 423\n",
      "Step=  637, Dmax= 1.5e-02 nm, Epot= -1.04414e+06 Fmax= 1.32927e+04, atom= 423\n",
      "Step=  638, Dmax= 1.8e-02 nm, Epot= -1.04417e+06 Fmax= 1.39739e+04, atom= 423\n",
      "Step=  640, Dmax= 1.1e-02 nm, Epot= -1.04429e+06 Fmax= 2.38829e+03, atom= 423\n",
      "Step=  641, Dmax= 1.3e-02 nm, Epot= -1.04430e+06 Fmax= 1.72947e+04, atom= 423\n",
      "Step=  642, Dmax= 1.5e-02 nm, Epot= -1.04446e+06 Fmax= 6.32998e+03, atom= 423\n",
      "Step=  644, Dmax= 9.2e-03 nm, Epot= -1.04449e+06 Fmax= 7.82406e+03, atom= 423\n",
      "Step=  645, Dmax= 1.1e-02 nm, Epot= -1.04452e+06 Fmax= 9.18340e+03, atom= 423\n",
      "Step=  646, Dmax= 1.3e-02 nm, Epot= -1.04454e+06 Fmax= 1.11868e+04, atom= 423\n",
      "Step=  647, Dmax= 1.6e-02 nm, Epot= -1.04456e+06 Fmax= 1.32877e+04, atom= 423\n",
      "Step=  648, Dmax= 1.9e-02 nm, Epot= -1.04456e+06 Fmax= 1.59989e+04, atom= 423\n",
      "Step=  650, Dmax= 1.1e-02 nm, Epot= -1.04471e+06 Fmax= 1.58865e+03, atom= 423\n",
      "Step=  651, Dmax= 1.4e-02 nm, Epot= -1.04477e+06 Fmax= 1.95618e+04, atom= 423\n",
      "Step=  652, Dmax= 1.7e-02 nm, Epot= -1.04497e+06 Fmax= 5.89486e+03, atom= 423\n",
      "Step=  654, Dmax= 9.9e-03 nm, Epot= -1.04499e+06 Fmax= 9.31618e+03, atom= 423\n",
      "Step=  655, Dmax= 1.2e-02 nm, Epot= -1.04503e+06 Fmax= 8.97928e+03, atom= 423\n",
      "Step=  656, Dmax= 1.4e-02 nm, Epot= -1.04503e+06 Fmax= 1.29116e+04, atom= 423\n",
      "Step=  657, Dmax= 1.7e-02 nm, Epot= -1.04506e+06 Fmax= 1.33972e+04, atom= 423\n",
      "Step=  659, Dmax= 1.0e-02 nm, Epot= -1.04517e+06 Fmax= 2.38682e+03, atom= 423\n",
      "Step=  660, Dmax= 1.2e-02 nm, Epot= -1.04518e+06 Fmax= 1.65960e+04, atom= 423\n",
      "Step=  661, Dmax= 1.5e-02 nm, Epot= -1.04533e+06 Fmax= 6.15827e+03, atom= 423\n",
      "Step=  663, Dmax= 8.9e-03 nm, Epot= -1.04536e+06 Fmax= 7.48971e+03, atom= 423\n",
      "Step=  664, Dmax= 1.1e-02 nm, Epot= -1.04539e+06 Fmax= 8.86723e+03, atom= 423\n",
      "Step=  665, Dmax= 1.3e-02 nm, Epot= -1.04541e+06 Fmax= 1.07817e+04, atom= 423\n",
      "Step=  666, Dmax= 1.5e-02 nm, Epot= -1.04543e+06 Fmax= 1.27480e+04, atom= 423\n",
      "Step=  667, Dmax= 1.8e-02 nm, Epot= -1.04543e+06 Fmax= 1.55173e+04, atom= 423\n",
      "Step=  669, Dmax= 1.1e-02 nm, Epot= -1.04557e+06 Fmax= 1.45997e+03, atom= 423\n",
      "Step=  670, Dmax= 1.3e-02 nm, Epot= -1.04565e+06 Fmax= 1.88743e+04, atom= 423\n",
      "Step=  671, Dmax= 1.6e-02 nm, Epot= -1.04583e+06 Fmax= 5.64348e+03, atom= 423\n",
      "Step=  673, Dmax= 9.6e-03 nm, Epot= -1.04585e+06 Fmax= 9.05312e+03, atom= 423\n",
      "Step=  674, Dmax= 1.1e-02 nm, Epot= -1.04589e+06 Fmax= 8.54064e+03, atom= 423\n",
      "Step=  675, Dmax= 1.4e-02 nm, Epot= -1.04589e+06 Fmax= 1.25905e+04, atom= 423\n",
      "Step=  676, Dmax= 1.7e-02 nm, Epot= -1.04593e+06 Fmax= 1.27070e+04, atom= 423\n",
      "Step=  678, Dmax= 9.9e-03 nm, Epot= -1.04603e+06 Fmax= 2.47100e+03, atom= 423\n",
      "Step=  679, Dmax= 1.2e-02 nm, Epot= -1.04604e+06 Fmax= 1.57791e+04, atom= 423\n",
      "Step=  680, Dmax= 1.4e-02 nm, Epot= -1.04617e+06 Fmax= 6.12101e+03, atom= 423\n",
      "Step=  682, Dmax= 8.6e-03 nm, Epot= -1.04620e+06 Fmax= 7.00687e+03, atom= 423\n",
      "Step=  683, Dmax= 1.0e-02 nm, Epot= -1.04623e+06 Fmax= 8.76275e+03, atom= 423\n",
      "Step=  684, Dmax= 1.2e-02 nm, Epot= -1.04625e+06 Fmax= 1.01319e+04, atom= 423\n",
      "Step=  685, Dmax= 1.5e-02 nm, Epot= -1.04626e+06 Fmax= 1.25666e+04, atom= 423\n",
      "Step=  686, Dmax= 1.8e-02 nm, Epot= -1.04627e+06 Fmax= 1.46046e+04, atom= 423\n",
      "Step=  688, Dmax= 1.1e-02 nm, Epot= -1.04640e+06 Fmax= 1.70677e+03, atom= 423\n",
      "Step=  689, Dmax= 1.3e-02 nm, Epot= -1.04644e+06 Fmax= 1.79154e+04, atom= 423\n",
      "Step=  690, Dmax= 1.5e-02 nm, Epot= -1.04661e+06 Fmax= 5.66409e+03, atom= 423\n",
      "Step=  692, Dmax= 9.2e-03 nm, Epot= -1.04663e+06 Fmax= 8.44486e+03, atom= 423\n",
      "Step=  693, Dmax= 1.1e-02 nm, Epot= -1.04667e+06 Fmax= 8.51512e+03, atom= 423\n",
      "Step=  694, Dmax= 1.3e-02 nm, Epot= -1.04667e+06 Fmax= 1.17898e+04, atom= 423\n",
      "Step=  695, Dmax= 1.6e-02 nm, Epot= -1.04670e+06 Fmax= 1.26078e+04, atom= 423\n",
      "Step=  697, Dmax= 9.5e-03 nm, Epot= -1.04680e+06 Fmax= 2.03279e+03, atom= 423\n",
      "Step=  698, Dmax= 1.1e-02 nm, Epot= -1.04683e+06 Fmax= 1.55640e+04, atom= 423\n",
      "Step=  699, Dmax= 1.4e-02 nm, Epot= -1.04696e+06 Fmax= 5.54079e+03, atom= 423\n",
      "Step=  701, Dmax= 8.2e-03 nm, Epot= -1.04698e+06 Fmax= 7.11734e+03, atom= 423\n",
      "Step=  702, Dmax= 9.9e-03 nm, Epot= -1.04702e+06 Fmax= 8.05410e+03, atom= 423\n",
      "Step=  703, Dmax= 1.2e-02 nm, Epot= -1.04703e+06 Fmax= 1.01689e+04, atom= 423\n",
      "Step=  704, Dmax= 1.4e-02 nm, Epot= -1.04705e+06 Fmax= 1.16580e+04, atom= 423\n",
      "Step=  706, Dmax= 8.5e-03 nm, Epot= -1.04714e+06 Fmax= 1.44184e+03, atom= 423\n",
      "Step=  707, Dmax= 1.0e-02 nm, Epot= -1.04722e+06 Fmax= 1.43069e+04, atom= 423\n",
      "Step=  708, Dmax= 1.2e-02 nm, Epot= -1.04734e+06 Fmax= 4.60562e+03, atom= 423\n",
      "Step=  710, Dmax= 7.4e-03 nm, Epot= -1.04737e+06 Fmax= 6.72017e+03, atom= 423\n",
      "Step=  711, Dmax= 8.9e-03 nm, Epot= -1.04740e+06 Fmax= 6.89149e+03, atom= 423\n",
      "Step=  712, Dmax= 1.1e-02 nm, Epot= -1.04742e+06 Fmax= 9.41225e+03, atom= 423\n",
      "Step=  713, Dmax= 1.3e-02 nm, Epot= -1.04744e+06 Fmax= 1.01764e+04, atom= 423\n",
      "Step=  714, Dmax= 1.5e-02 nm, Epot= -1.04745e+06 Fmax= 1.32771e+04, atom= 423\n",
      "Step=  715, Dmax= 1.8e-02 nm, Epot= -1.04746e+06 Fmax= 1.48984e+04, atom= 423\n",
      "Step=  717, Dmax= 1.1e-02 nm, Epot= -1.04759e+06 Fmax= 2.01741e+03, atom= 423\n",
      "Step=  718, Dmax= 1.3e-02 nm, Epot= -1.04759e+06 Fmax= 1.82955e+04, atom= 423\n",
      "Step=  719, Dmax= 1.6e-02 nm, Epot= -1.04776e+06 Fmax= 6.10843e+03, atom= 423\n",
      "Step=  721, Dmax= 9.5e-03 nm, Epot= -1.04778e+06 Fmax= 8.52205e+03, atom= 423\n",
      "Step=  722, Dmax= 1.1e-02 nm, Epot= -1.04781e+06 Fmax= 9.00866e+03, atom= 423\n",
      "Step=  723, Dmax= 1.4e-02 nm, Epot= -1.04781e+06 Fmax= 1.20443e+04, atom= 423\n",
      "Step=  724, Dmax= 1.6e-02 nm, Epot= -1.04783e+06 Fmax= 1.31667e+04, atom= 423\n",
      "Step=  726, Dmax= 9.9e-03 nm, Epot= -1.04794e+06 Fmax= 1.96040e+03, atom= 423\n",
      "Step=  727, Dmax= 1.2e-02 nm, Epot= -1.04796e+06 Fmax= 1.62425e+04, atom= 423\n",
      "Step=  728, Dmax= 1.4e-02 nm, Epot= -1.04810e+06 Fmax= 5.60020e+03, atom= 423\n",
      "Step=  730, Dmax= 8.5e-03 nm, Epot= -1.04812e+06 Fmax= 7.48606e+03, atom= 423\n",
      "Step=  731, Dmax= 1.0e-02 nm, Epot= -1.04815e+06 Fmax= 8.23533e+03, atom= 423\n",
      "Step=  732, Dmax= 1.2e-02 nm, Epot= -1.04816e+06 Fmax= 1.05989e+04, atom= 423\n",
      "Step=  733, Dmax= 1.5e-02 nm, Epot= -1.04818e+06 Fmax= 1.20263e+04, atom= 423\n",
      "Step=  735, Dmax= 8.8e-03 nm, Epot= -1.04827e+06 Fmax= 1.55414e+03, atom= 423\n",
      "Step=  736, Dmax= 1.1e-02 nm, Epot= -1.04833e+06 Fmax= 1.47514e+04, atom= 423\n",
      "Step=  737, Dmax= 1.3e-02 nm, Epot= -1.04845e+06 Fmax= 4.82851e+03, atom= 423\n",
      "Step=  739, Dmax= 7.6e-03 nm, Epot= -1.04848e+06 Fmax= 6.91500e+03, atom= 423\n",
      "Step=  740, Dmax= 9.2e-03 nm, Epot= -1.04851e+06 Fmax= 7.15846e+03, atom= 423\n",
      "Step=  741, Dmax= 1.1e-02 nm, Epot= -1.04852e+06 Fmax= 9.74379e+03, atom= 423\n",
      "Step=  742, Dmax= 1.3e-02 nm, Epot= -1.04855e+06 Fmax= 1.05040e+04, atom= 423\n",
      "Step=  744, Dmax= 7.9e-03 nm, Epot= -1.04862e+06 Fmax= 1.64578e+03, atom= 423\n",
      "Step=  745, Dmax= 9.5e-03 nm, Epot= -1.04868e+06 Fmax= 1.29571e+04, atom= 423\n",
      "Step=  746, Dmax= 1.1e-02 nm, Epot= -1.04877e+06 Fmax= 4.56935e+03, atom= 423\n",
      "Step=  748, Dmax= 6.8e-03 nm, Epot= -1.04880e+06 Fmax= 5.93547e+03, atom= 423\n",
      "Step=  749, Dmax= 8.2e-03 nm, Epot= -1.04883e+06 Fmax= 6.68359e+03, atom= 423\n",
      "Step=  750, Dmax= 9.9e-03 nm, Epot= -1.04885e+06 Fmax= 8.43859e+03, atom= 423\n",
      "Step=  751, Dmax= 1.2e-02 nm, Epot= -1.04887e+06 Fmax= 9.72648e+03, atom= 423\n",
      "Step=  752, Dmax= 1.4e-02 nm, Epot= -1.04888e+06 Fmax= 1.20295e+04, atom= 423\n",
      "Step=  753, Dmax= 1.7e-02 nm, Epot= -1.04889e+06 Fmax= 1.41042e+04, atom= 423\n",
      "Step=  755, Dmax= 1.0e-02 nm, Epot= -1.04900e+06 Fmax= 1.58791e+03, atom= 423\n",
      "Step=  756, Dmax= 1.2e-02 nm, Epot= -1.04904e+06 Fmax= 1.72350e+04, atom= 423\n",
      "Step=  757, Dmax= 1.5e-02 nm, Epot= -1.04919e+06 Fmax= 5.40557e+03, atom= 423\n",
      "Step=  759, Dmax= 8.8e-03 nm, Epot= -1.04921e+06 Fmax= 8.16825e+03, atom= 423\n",
      "Step=  760, Dmax= 1.1e-02 nm, Epot= -1.04924e+06 Fmax= 8.09331e+03, atom= 423\n",
      "Step=  761, Dmax= 1.3e-02 nm, Epot= -1.04925e+06 Fmax= 1.14349e+04, atom= 423\n",
      "Step=  762, Dmax= 1.5e-02 nm, Epot= -1.04927e+06 Fmax= 1.19537e+04, atom= 423\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Step=  764, Dmax= 9.2e-03 nm, Epot= -1.04936e+06 Fmax= 2.07785e+03, atom= 423\n",
      "Step=  765, Dmax= 1.1e-02 nm, Epot= -1.04937e+06 Fmax= 1.47980e+04, atom= 423\n",
      "Step=  766, Dmax= 1.3e-02 nm, Epot= -1.04949e+06 Fmax= 5.44815e+03, atom= 423\n",
      "Step=  768, Dmax= 7.9e-03 nm, Epot= -1.04951e+06 Fmax= 6.68977e+03, atom= 423\n",
      "Step=  769, Dmax= 9.5e-03 nm, Epot= -1.04954e+06 Fmax= 7.88716e+03, atom= 423\n",
      "Step=  770, Dmax= 1.1e-02 nm, Epot= -1.04956e+06 Fmax= 9.58232e+03, atom= 423\n",
      "Step=  771, Dmax= 1.4e-02 nm, Epot= -1.04957e+06 Fmax= 1.14003e+04, atom= 423\n",
      "Step=  772, Dmax= 1.6e-02 nm, Epot= -1.04957e+06 Fmax= 1.37257e+04, atom= 423\n",
      "Step=  774, Dmax= 9.8e-03 nm, Epot= -1.04968e+06 Fmax= 1.35687e+03, atom= 423\n",
      "Step=  775, Dmax= 1.2e-02 nm, Epot= -1.04974e+06 Fmax= 1.67852e+04, atom= 423\n",
      "Step=  776, Dmax= 1.4e-02 nm, Epot= -1.04989e+06 Fmax= 5.01777e+03, atom= 423\n",
      "Step=  778, Dmax= 8.5e-03 nm, Epot= -1.04991e+06 Fmax= 8.02543e+03, atom= 423\n",
      "Step=  779, Dmax= 1.0e-02 nm, Epot= -1.04994e+06 Fmax= 7.65325e+03, atom= 423\n",
      "Step=  780, Dmax= 1.2e-02 nm, Epot= -1.04994e+06 Fmax= 1.11209e+04, atom= 423\n",
      "Step=  781, Dmax= 1.5e-02 nm, Epot= -1.04997e+06 Fmax= 1.14345e+04, atom= 423\n",
      "Step=  783, Dmax= 8.8e-03 nm, Epot= -1.05005e+06 Fmax= 2.10042e+03, atom= 423\n",
      "Step=  784, Dmax= 1.1e-02 nm, Epot= -1.05006e+06 Fmax= 1.41617e+04, atom= 423\n",
      "Step=  785, Dmax= 1.3e-02 nm, Epot= -1.05017e+06 Fmax= 5.34125e+03, atom= 423\n",
      "Step=  787, Dmax= 7.6e-03 nm, Epot= -1.05019e+06 Fmax= 6.35626e+03, atom= 423\n",
      "Step=  788, Dmax= 9.1e-03 nm, Epot= -1.05022e+06 Fmax= 7.66934e+03, atom= 423\n",
      "Step=  789, Dmax= 1.1e-02 nm, Epot= -1.05024e+06 Fmax= 9.17363e+03, atom= 423\n",
      "Step=  790, Dmax= 1.3e-02 nm, Epot= -1.05025e+06 Fmax= 1.10069e+04, atom= 423\n",
      "Step=  791, Dmax= 1.6e-02 nm, Epot= -1.05025e+06 Fmax= 1.32298e+04, atom= 423\n",
      "Step=  793, Dmax= 9.5e-03 nm, Epot= -1.05036e+06 Fmax= 1.32542e+03, atom= 423\n",
      "Step=  794, Dmax= 1.1e-02 nm, Epot= -1.05042e+06 Fmax= 1.61146e+04, atom= 423\n",
      "Step=  795, Dmax= 1.4e-02 nm, Epot= -1.05055e+06 Fmax= 4.88355e+03, atom= 423\n",
      "Step=  797, Dmax= 8.2e-03 nm, Epot= -1.05057e+06 Fmax= 7.70637e+03, atom= 423\n",
      "Step=  798, Dmax= 9.8e-03 nm, Epot= -1.05060e+06 Fmax= 7.37651e+03, atom= 423\n",
      "Step=  799, Dmax= 1.2e-02 nm, Epot= -1.05061e+06 Fmax= 1.07351e+04, atom= 423\n",
      "Step=  800, Dmax= 1.4e-02 nm, Epot= -1.05063e+06 Fmax= 1.09605e+04, atom= 423\n",
      "Step=  802, Dmax= 8.5e-03 nm, Epot= -1.05071e+06 Fmax= 2.05460e+03, atom= 423\n",
      "Step=  803, Dmax= 1.0e-02 nm, Epot= -1.05072e+06 Fmax= 1.35936e+04, atom= 423\n",
      "Step=  804, Dmax= 1.2e-02 nm, Epot= -1.05082e+06 Fmax= 5.17856e+03, atom= 423\n",
      "Step=  806, Dmax= 7.3e-03 nm, Epot= -1.05085e+06 Fmax= 6.07857e+03, atom= 423\n",
      "Step=  807, Dmax= 8.8e-03 nm, Epot= -1.05087e+06 Fmax= 7.43852e+03, atom= 423\n",
      "Step=  808, Dmax= 1.1e-02 nm, Epot= -1.05089e+06 Fmax= 8.76466e+03, atom= 423\n",
      "Step=  809, Dmax= 1.3e-02 nm, Epot= -1.05090e+06 Fmax= 1.06948e+04, atom= 423\n",
      "Step=  810, Dmax= 1.5e-02 nm, Epot= -1.05091e+06 Fmax= 1.26132e+04, atom= 423\n",
      "Step=  812, Dmax= 9.1e-03 nm, Epot= -1.05100e+06 Fmax= 1.37513e+03, atom= 423\n",
      "Step=  813, Dmax= 1.1e-02 nm, Epot= -1.05105e+06 Fmax= 1.54520e+04, atom= 423\n",
      "Step=  814, Dmax= 1.3e-02 nm, Epot= -1.05118e+06 Fmax= 4.75419e+03, atom= 423\n",
      "Step=  816, Dmax= 7.9e-03 nm, Epot= -1.05120e+06 Fmax= 7.34353e+03, atom= 423\n",
      "Step=  817, Dmax= 9.5e-03 nm, Epot= -1.05123e+06 Fmax= 7.19319e+03, atom= 423\n",
      "Step=  818, Dmax= 1.1e-02 nm, Epot= -1.05123e+06 Fmax= 1.02202e+04, atom= 423\n",
      "Step=  819, Dmax= 1.4e-02 nm, Epot= -1.05126e+06 Fmax= 1.06972e+04, atom= 423\n",
      "Step=  821, Dmax= 8.2e-03 nm, Epot= -1.05133e+06 Fmax= 1.85586e+03, atom= 423\n",
      "Step=  822, Dmax= 9.8e-03 nm, Epot= -1.05135e+06 Fmax= 1.32211e+04, atom= 423\n",
      "Step=  823, Dmax= 1.2e-02 nm, Epot= -1.05145e+06 Fmax= 4.86631e+03, atom= 423\n",
      "Step=  825, Dmax= 7.1e-03 nm, Epot= -1.05147e+06 Fmax= 5.98185e+03, atom= 423\n",
      "Step=  826, Dmax= 8.5e-03 nm, Epot= -1.05149e+06 Fmax= 7.02652e+03, atom= 423\n",
      "Step=  827, Dmax= 1.0e-02 nm, Epot= -1.05151e+06 Fmax= 8.59379e+03, atom= 423\n",
      "Step=  828, Dmax= 1.2e-02 nm, Epot= -1.05153e+06 Fmax= 1.01254e+04, atom= 423\n",
      "Step=  829, Dmax= 1.5e-02 nm, Epot= -1.05153e+06 Fmax= 1.23544e+04, atom= 423\n",
      "Step=  831, Dmax= 8.8e-03 nm, Epot= -1.05162e+06 Fmax= 1.14501e+03, atom= 423\n",
      "Step=  832, Dmax= 1.1e-02 nm, Epot= -1.05170e+06 Fmax= 1.50227e+04, atom= 423\n",
      "Step=  833, Dmax= 1.3e-02 nm, Epot= -1.05182e+06 Fmax= 4.44929e+03, atom= 423\n",
      "Step=  835, Dmax= 7.6e-03 nm, Epot= -1.05184e+06 Fmax= 7.22654e+03, atom= 423\n",
      "Step=  836, Dmax= 9.1e-03 nm, Epot= -1.05186e+06 Fmax= 6.76213e+03, atom= 423\n",
      "Step=  837, Dmax= 1.1e-02 nm, Epot= -1.05187e+06 Fmax= 1.00349e+04, atom= 423\n",
      "Step=  838, Dmax= 1.3e-02 nm, Epot= -1.05190e+06 Fmax= 1.00890e+04, atom= 423\n",
      "Step=  840, Dmax= 7.9e-03 nm, Epot= -1.05196e+06 Fmax= 1.98329e+03, atom= 423\n",
      "Step=  841, Dmax= 9.4e-03 nm, Epot= -1.05198e+06 Fmax= 1.25266e+04, atom= 423\n",
      "Step=  842, Dmax= 1.1e-02 nm, Epot= -1.05207e+06 Fmax= 4.88007e+03, atom= 423\n",
      "Step=  844, Dmax= 6.8e-03 nm, Epot= -1.05209e+06 Fmax= 5.56022e+03, atom= 423\n",
      "Step=  845, Dmax= 8.2e-03 nm, Epot= -1.05211e+06 Fmax= 6.97483e+03, atom= 423\n",
      "Step=  846, Dmax= 9.8e-03 nm, Epot= -1.05213e+06 Fmax= 8.05353e+03, atom= 423\n",
      "Step=  847, Dmax= 1.2e-02 nm, Epot= -1.05214e+06 Fmax= 9.99355e+03, atom= 423\n",
      "Step=  848, Dmax= 1.4e-02 nm, Epot= -1.05215e+06 Fmax= 1.16273e+04, atom= 423\n",
      "Step=  850, Dmax= 8.5e-03 nm, Epot= -1.05223e+06 Fmax= 1.34659e+03, atom= 423\n",
      "Step=  851, Dmax= 1.0e-02 nm, Epot= -1.05228e+06 Fmax= 1.42587e+04, atom= 423\n",
      "Step=  852, Dmax= 1.2e-02 nm, Epot= -1.05239e+06 Fmax= 4.47277e+03, atom= 423\n",
      "Step=  854, Dmax= 7.3e-03 nm, Epot= -1.05241e+06 Fmax= 6.74729e+03, atom= 423\n",
      "Step=  855, Dmax= 8.8e-03 nm, Epot= -1.05244e+06 Fmax= 6.73153e+03, atom= 423\n",
      "Step=  856, Dmax= 1.1e-02 nm, Epot= -1.05245e+06 Fmax= 9.41938e+03, atom= 423\n",
      "Step=  857, Dmax= 1.3e-02 nm, Epot= -1.05247e+06 Fmax= 9.97939e+03, atom= 423\n",
      "Step=  859, Dmax= 7.6e-03 nm, Epot= -1.05253e+06 Fmax= 1.66299e+03, atom= 423\n",
      "Step=  860, Dmax= 9.1e-03 nm, Epot= -1.05256e+06 Fmax= 1.23161e+04, atom= 423\n",
      "Step=  861, Dmax= 1.1e-02 nm, Epot= -1.05265e+06 Fmax= 4.45732e+03, atom= 423\n",
      "Step=  863, Dmax= 6.5e-03 nm, Epot= -1.05267e+06 Fmax= 5.60327e+03, atom= 423\n",
      "Step=  864, Dmax= 7.9e-03 nm, Epot= -1.05269e+06 Fmax= 6.46146e+03, atom= 423\n",
      "Step=  865, Dmax= 9.4e-03 nm, Epot= -1.05271e+06 Fmax= 8.02449e+03, atom= 423\n",
      "Step=  866, Dmax= 1.1e-02 nm, Epot= -1.05272e+06 Fmax= 9.33749e+03, atom= 423\n",
      "Step=  867, Dmax= 1.4e-02 nm, Epot= -1.05273e+06 Fmax= 1.15120e+04, atom= 423\n",
      "Step=  868, Dmax= 1.6e-02 nm, Epot= -1.05273e+06 Fmax= 1.34580e+04, atom= 423\n",
      "Step=  870, Dmax= 9.8e-03 nm, Epot= -1.05283e+06 Fmax= 1.52659e+03, atom= 423\n",
      "Step=  871, Dmax= 1.2e-02 nm, Epot= -1.05285e+06 Fmax= 1.65090e+04, atom= 423\n",
      "Step=  872, Dmax= 1.4e-02 nm, Epot= -1.05299e+06 Fmax= 5.14162e+03, atom= 423\n",
      "Step=  874, Dmax= 8.4e-03 nm, Epot= -1.05300e+06 Fmax= 7.82143e+03, atom= 423\n",
      "Step=  875, Dmax= 1.0e-02 nm, Epot= -1.05302e+06 Fmax= 7.75282e+03, atom= 423\n",
      "Step=  877, Dmax= 6.1e-03 nm, Epot= -1.05307e+06 Fmax= 1.59024e+03, atom= 423\n",
      "Step=  878, Dmax= 7.3e-03 nm, Epot= -1.05311e+06 Fmax= 9.63422e+03, atom= 423\n",
      "Step=  879, Dmax= 8.8e-03 nm, Epot= -1.05317e+06 Fmax= 3.82313e+03, atom= 423\n",
      "Step=  881, Dmax= 5.3e-03 nm, Epot= -1.05319e+06 Fmax= 4.24951e+03, atom= 423\n",
      "Step=  882, Dmax= 6.3e-03 nm, Epot= -1.05321e+06 Fmax= 5.43359e+03, atom= 423\n",
      "Step=  883, Dmax= 7.6e-03 nm, Epot= -1.05324e+06 Fmax= 6.19200e+03, atom= 423\n",
      "Step=  884, Dmax= 9.1e-03 nm, Epot= -1.05325e+06 Fmax= 7.74580e+03, atom= 423\n",
      "Step=  885, Dmax= 1.1e-02 nm, Epot= -1.05327e+06 Fmax= 8.99110e+03, atom= 423\n",
      "Step=  886, Dmax= 1.3e-02 nm, Epot= -1.05327e+06 Fmax= 1.10627e+04, atom= 423\n",
      "Step=  887, Dmax= 1.6e-02 nm, Epot= -1.05328e+06 Fmax= 1.30205e+04, atom= 423\n",
      "Step=  889, Dmax= 9.4e-03 nm, Epot= -1.05338e+06 Fmax= 1.44154e+03, atom= 423\n",
      "Step=  890, Dmax= 1.1e-02 nm, Epot= -1.05339e+06 Fmax= 1.58955e+04, atom= 423\n",
      "Step=  891, Dmax= 1.4e-02 nm, Epot= -1.05352e+06 Fmax= 4.96394e+03, atom= 423\n",
      "Step=  893, Dmax= 8.1e-03 nm, Epot= -1.05354e+06 Fmax= 7.54047e+03, atom= 423\n",
      "Step=  894, Dmax= 9.8e-03 nm, Epot= -1.05356e+06 Fmax= 7.44660e+03, atom= 423\n",
      "Step=  895, Dmax= 1.2e-02 nm, Epot= -1.05357e+06 Fmax= 1.05464e+04, atom= 423\n",
      "Step=  896, Dmax= 1.4e-02 nm, Epot= -1.05358e+06 Fmax= 1.10119e+04, atom= 423\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Step=  898, Dmax= 8.4e-03 nm, Epot= -1.05366e+06 Fmax= 1.91948e+03, atom= 423\n",
      "Step=  899, Dmax= 1.0e-02 nm, Epot= -1.05366e+06 Fmax= 1.36354e+04, atom= 423\n",
      "Step=  900, Dmax= 1.2e-02 nm, Epot= -1.05376e+06 Fmax= 5.01817e+03, atom= 423\n",
      "Step=  902, Dmax= 7.3e-03 nm, Epot= -1.05378e+06 Fmax= 6.16838e+03, atom= 423\n",
      "Step=  903, Dmax= 8.7e-03 nm, Epot= -1.05380e+06 Fmax= 7.26185e+03, atom= 423\n",
      "Step=  904, Dmax= 1.0e-02 nm, Epot= -1.05381e+06 Fmax= 8.83968e+03, atom= 423\n",
      "Step=  905, Dmax= 1.3e-02 nm, Epot= -1.05382e+06 Fmax= 1.04949e+04, atom= 423\n",
      "Step=  907, Dmax= 7.6e-03 nm, Epot= -1.05389e+06 Fmax= 1.11315e+03, atom= 423\n",
      "Step=  908, Dmax= 9.1e-03 nm, Epot= -1.05396e+06 Fmax= 1.28020e+04, atom= 423\n",
      "Step=  909, Dmax= 1.1e-02 nm, Epot= -1.05405e+06 Fmax= 3.93188e+03, atom= 423\n",
      "Step=  911, Dmax= 6.5e-03 nm, Epot= -1.05407e+06 Fmax= 6.10346e+03, atom= 423\n",
      "Step=  912, Dmax= 7.8e-03 nm, Epot= -1.05409e+06 Fmax= 5.92658e+03, atom= 423\n",
      "Step=  913, Dmax= 9.4e-03 nm, Epot= -1.05410e+06 Fmax= 8.51633e+03, atom= 423\n",
      "Step=  914, Dmax= 1.1e-02 nm, Epot= -1.05412e+06 Fmax= 8.79412e+03, atom= 423\n",
      "Step=  916, Dmax= 6.8e-03 nm, Epot= -1.05417e+06 Fmax= 1.59013e+03, atom= 423\n",
      "Step=  917, Dmax= 8.1e-03 nm, Epot= -1.05420e+06 Fmax= 1.08907e+04, atom= 423\n",
      "Step=  918, Dmax= 9.7e-03 nm, Epot= -1.05427e+06 Fmax= 4.07980e+03, atom= 423\n",
      "Step=  920, Dmax= 5.8e-03 nm, Epot= -1.05429e+06 Fmax= 4.89959e+03, atom= 423\n",
      "Step=  921, Dmax= 7.0e-03 nm, Epot= -1.05431e+06 Fmax= 5.88059e+03, atom= 423\n",
      "Step=  922, Dmax= 8.4e-03 nm, Epot= -1.05433e+06 Fmax= 7.04606e+03, atom= 423\n",
      "Step=  923, Dmax= 1.0e-02 nm, Epot= -1.05435e+06 Fmax= 8.47533e+03, atom= 423\n",
      "Step=  924, Dmax= 1.2e-02 nm, Epot= -1.05435e+06 Fmax= 1.01255e+04, atom= 423\n",
      "Step=  925, Dmax= 1.5e-02 nm, Epot= -1.05436e+06 Fmax= 1.22120e+04, atom= 423\n",
      "Step=  927, Dmax= 8.7e-03 nm, Epot= -1.05444e+06 Fmax= 1.20158e+03, atom= 423\n",
      "Step=  928, Dmax= 1.0e-02 nm, Epot= -1.05449e+06 Fmax= 1.48689e+04, atom= 423\n",
      "Step=  929, Dmax= 1.3e-02 nm, Epot= -1.05460e+06 Fmax= 4.47732e+03, atom= 423\n",
      "Step=  931, Dmax= 7.5e-03 nm, Epot= -1.05462e+06 Fmax= 7.12178e+03, atom= 423\n",
      "Step=  932, Dmax= 9.1e-03 nm, Epot= -1.05464e+06 Fmax= 6.77857e+03, atom= 423\n",
      "Step=  933, Dmax= 1.1e-02 nm, Epot= -1.05464e+06 Fmax= 9.91001e+03, atom= 423\n",
      "Step=  934, Dmax= 1.3e-02 nm, Epot= -1.05466e+06 Fmax= 1.00873e+04, atom= 423\n",
      "Step=  936, Dmax= 7.8e-03 nm, Epot= -1.05473e+06 Fmax= 1.90739e+03, atom= 423\n",
      "Step=  937, Dmax= 9.4e-03 nm, Epot= -1.05473e+06 Fmax= 1.25143e+04, atom= 423\n",
      "Step=  938, Dmax= 1.1e-02 nm, Epot= -1.05482e+06 Fmax= 4.78230e+03, atom= 423\n",
      "Step=  940, Dmax= 6.8e-03 nm, Epot= -1.05484e+06 Fmax= 5.59252e+03, atom= 423\n",
      "Step=  941, Dmax= 8.1e-03 nm, Epot= -1.05486e+06 Fmax= 6.86246e+03, atom= 423\n",
      "Step=  942, Dmax= 9.7e-03 nm, Epot= -1.05487e+06 Fmax= 8.07143e+03, atom= 423\n",
      "Step=  943, Dmax= 1.2e-02 nm, Epot= -1.05488e+06 Fmax= 9.86021e+03, atom= 423\n",
      "Step=  944, Dmax= 1.4e-02 nm, Epot= -1.05488e+06 Fmax= 1.16249e+04, atom= 423\n",
      "Step=  946, Dmax= 8.4e-03 nm, Epot= -1.05496e+06 Fmax= 1.26735e+03, atom= 423\n",
      "Step=  947, Dmax= 1.0e-02 nm, Epot= -1.05500e+06 Fmax= 1.42440e+04, atom= 423\n",
      "Step=  948, Dmax= 1.2e-02 nm, Epot= -1.05511e+06 Fmax= 4.37019e+03, atom= 423\n",
      "Step=  950, Dmax= 7.3e-03 nm, Epot= -1.05512e+06 Fmax= 6.77987e+03, atom= 423\n",
      "Step=  951, Dmax= 8.7e-03 nm, Epot= -1.05514e+06 Fmax= 6.61390e+03, atom= 423\n",
      "Step=  952, Dmax= 1.0e-02 nm, Epot= -1.05515e+06 Fmax= 9.43597e+03, atom= 423\n",
      "Step=  953, Dmax= 1.3e-02 nm, Epot= -1.05517e+06 Fmax= 9.83974e+03, atom= 423\n",
      "Step=  955, Dmax= 7.5e-03 nm, Epot= -1.05523e+06 Fmax= 1.72871e+03, atom= 423\n",
      "Step=  956, Dmax= 9.0e-03 nm, Epot= -1.05524e+06 Fmax= 1.21607e+04, atom= 423\n",
      "Step=  957, Dmax= 1.1e-02 nm, Epot= -1.05532e+06 Fmax= 4.50672e+03, atom= 423\n",
      "Step=  959, Dmax= 6.5e-03 nm, Epot= -1.05534e+06 Fmax= 5.48848e+03, atom= 423\n",
      "Step=  960, Dmax= 7.8e-03 nm, Epot= -1.05536e+06 Fmax= 6.50036e+03, atom= 423\n",
      "Step=  961, Dmax= 9.4e-03 nm, Epot= -1.05537e+06 Fmax= 7.89280e+03, atom= 423\n",
      "Step=  962, Dmax= 1.1e-02 nm, Epot= -1.05538e+06 Fmax= 9.36040e+03, atom= 423\n",
      "Step=  963, Dmax= 1.3e-02 nm, Epot= -1.05539e+06 Fmax= 1.13559e+04, atom= 423\n",
      "Step=  965, Dmax= 8.1e-03 nm, Epot= -1.05546e+06 Fmax= 1.08422e+03, atom= 423\n",
      "Step=  966, Dmax= 9.7e-03 nm, Epot= -1.05552e+06 Fmax= 1.38162e+04, atom= 423\n",
      "Step=  967, Dmax= 1.2e-02 nm, Epot= -1.05562e+06 Fmax= 4.12183e+03, atom= 423\n",
      "Step=  969, Dmax= 7.0e-03 nm, Epot= -1.05563e+06 Fmax= 6.63404e+03, atom= 423\n",
      "Step=  970, Dmax= 8.4e-03 nm, Epot= -1.05566e+06 Fmax= 6.25756e+03, atom= 423\n",
      "Step=  971, Dmax= 1.0e-02 nm, Epot= -1.05566e+06 Fmax= 9.21922e+03, atom= 423\n",
      "Step=  972, Dmax= 1.2e-02 nm, Epot= -1.05568e+06 Fmax= 9.32867e+03, atom= 423\n",
      "Step=  974, Dmax= 7.3e-03 nm, Epot= -1.05573e+06 Fmax= 1.79702e+03, atom= 423\n",
      "Step=  975, Dmax= 8.7e-03 nm, Epot= -1.05575e+06 Fmax= 1.15762e+04, atom= 423\n",
      "Step=  976, Dmax= 1.0e-02 nm, Epot= -1.05582e+06 Fmax= 4.46415e+03, atom= 423\n",
      "Step=  978, Dmax= 6.3e-03 nm, Epot= -1.05584e+06 Fmax= 5.15800e+03, atom= 423\n",
      "Step=  979, Dmax= 7.5e-03 nm, Epot= -1.05586e+06 Fmax= 6.39280e+03, atom= 423\n",
      "Step=  980, Dmax= 9.0e-03 nm, Epot= -1.05587e+06 Fmax= 7.45800e+03, atom= 423\n",
      "Step=  981, Dmax= 1.1e-02 nm, Epot= -1.05588e+06 Fmax= 9.17266e+03, atom= 423\n",
      "Step=  982, Dmax= 1.3e-02 nm, Epot= -1.05589e+06 Fmax= 1.07563e+04, atom= 423\n",
      "Step=  984, Dmax= 7.8e-03 nm, Epot= -1.05596e+06 Fmax= 1.20151e+03, atom= 423\n",
      "Step=  985, Dmax= 9.4e-03 nm, Epot= -1.05600e+06 Fmax= 1.31823e+04, atom= 423\n",
      "Step=  986, Dmax= 1.1e-02 nm, Epot= -1.05609e+06 Fmax= 4.07645e+03, atom= 423\n",
      "Step=  988, Dmax= 6.7e-03 nm, Epot= -1.05610e+06 Fmax= 6.26463e+03, atom= 423\n",
      "Step=  989, Dmax= 8.1e-03 nm, Epot= -1.05613e+06 Fmax= 6.15589e+03, atom= 423\n",
      "Step=  990, Dmax= 9.7e-03 nm, Epot= -1.05613e+06 Fmax= 8.72995e+03, atom= 423\n",
      "Step=  991, Dmax= 1.2e-02 nm, Epot= -1.05615e+06 Fmax= 9.14675e+03, atom= 423\n",
      "Step=  993, Dmax= 7.0e-03 nm, Epot= -1.05620e+06 Fmax= 1.58247e+03, atom= 423\n",
      "Step=  994, Dmax= 8.4e-03 nm, Epot= -1.05623e+06 Fmax= 1.12977e+04, atom= 423\n",
      "Step=  995, Dmax= 1.0e-02 nm, Epot= -1.05630e+06 Fmax= 4.15852e+03, atom= 423\n",
      "Step=  997, Dmax= 6.0e-03 nm, Epot= -1.05631e+06 Fmax= 5.11138e+03, atom= 423\n",
      "Step=  998, Dmax= 7.2e-03 nm, Epot= -1.05633e+06 Fmax= 6.00702e+03, atom= 423\n",
      "Step=  999, Dmax= 8.7e-03 nm, Epot= -1.05635e+06 Fmax= 7.34141e+03, atom= 423\n",
      "Step= 1000, Dmax= 1.0e-02 nm, Epot= -1.05636e+06 Fmax= 8.66081e+03, atom= 423\n",
      "Step= 1001, Dmax= 1.3e-02 nm, Epot= -1.05636e+06 Fmax= 1.05538e+04, atom= 423\n",
      "Step= 1003, Dmax= 7.5e-03 nm, Epot= -1.05643e+06 Fmax= 9.83051e+02, atom= 423\n",
      "\n",
      "writing lowest energy coordinates.\n",
      "\n",
      "Steepest Descents converged to Fmax < 1000 in 1004 steps\n",
      "Potential Energy  = -1.0564290e+06\n",
      "Maximum force     =  9.8305139e+02 on atom 423\n",
      "Norm of force     =  1.6898685e+01\n",
      "\n",
      "GROMACS reminds you: \"If we knew what it was we were doing, it would not be called research, would it?\" (Albert Einstein)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "!gmx mdrun -v -deffnm em"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "id": "a465a1a1",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                      :-) GROMACS - gmx energy, 2021.4 (-:\r\n",
      "\r\n",
      "                            GROMACS is written by:\r\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \r\n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \r\n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \r\n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \r\n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \r\n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \r\n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \r\n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \r\n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \r\n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \r\n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \r\n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \r\n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \r\n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \r\n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \r\n",
      "                           and the project leaders:\r\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\r\n",
      "\r\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\r\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\r\n",
      "Uppsala University, Stockholm University and\r\n",
      "the Royal Institute of Technology, Sweden.\r\n",
      "check out http://www.gromacs.org for more information.\r\n",
      "\r\n",
      "GROMACS is free software; you can redistribute it and/or modify it\r\n",
      "under the terms of the GNU Lesser General Public License\r\n",
      "as published by the Free Software Foundation; either version 2.1\r\n",
      "of the License, or (at your option) any later version.\r\n",
      "\r\n",
      "GROMACS:      gmx energy, version 2021.4\r\n",
      "Executable:   /usr/local/gromacs/bin/gmx\r\n",
      "Data prefix:  /usr/local/gromacs\r\n",
      "Working dir:  /home/user/gromacs_test\r\n",
      "Command line:\r\n",
      "  gmx energy -f em.edr -o potential.xvg\r\n",
      "\r\n",
      "Opened em.edr as single precision energy file\r\n",
      "\r\n",
      "Select the terms you want from the following list by\r\n",
      "selecting either (part of) the name or the number or a combination.\r\n",
      "End your selection with an empty line or a zero.\r\n",
      "-------------------------------------------------------------------\r\n",
      "  1  Bond             2  Angle            3  Proper-Dih.      4  Ryckaert-Bell.\r\n",
      "  5  LJ-14            6  Coulomb-14       7  LJ-(SR)          8  Coulomb-(SR)  \r\n",
      "  9  Coul.-recip.    10  Potential       11  Pressure        12  Vir-XX        \r\n",
      " 13  Vir-XY          14  Vir-XZ          15  Vir-YX          16  Vir-YY        \r\n",
      " 17  Vir-YZ          18  Vir-ZX          19  Vir-ZY          20  Vir-ZZ        \r\n",
      " 21  Pres-XX         22  Pres-XY         23  Pres-XZ         24  Pres-YX       \r\n",
      " 25  Pres-YY         26  Pres-YZ         27  Pres-ZX         28  Pres-ZY       \r\n",
      " 29  Pres-ZZ         30  #Surf*SurfTen   31  T-rest        \r\n",
      "\r\n",
      "\r\n",
      "Back Off! I just backed up potential.xvg to ./#potential.xvg.1#\r\n",
      "\r",
      "Reading energy frame      0 time    0.000         \r",
      "Reading energy frame      1 time    1.000         \r",
      "Reading energy frame      2 time    2.000         \r",
      "Reading energy frame      3 time    3.000         \r",
      "Reading energy frame      4 time    4.000         \r",
      "Reading energy frame      5 time    5.000         \r",
      "Reading energy frame      6 time    6.000         \r",
      "Reading energy frame      7 time    7.000         \r",
      "Reading energy frame      8 time    8.000         \r",
      "Reading energy frame      9 time    9.000         \r",
      "Reading energy frame     10 time   10.000         \r",
      "Reading energy frame     11 time   11.000         \r",
      "Reading energy frame     12 time   12.000         \r",
      "Reading energy frame     13 time   13.000         \r",
      "Reading energy frame     14 time   14.000         \r",
      "Reading energy frame     15 time   16.000         \r",
      "Reading energy frame     16 time   17.000         \r",
      "Reading energy frame     17 time   18.000         \r",
      "Reading energy frame     18 time   20.000         \r",
      "Reading energy frame     19 time   21.000         \r",
      "Reading energy frame     20 time   23.000         \r",
      "Reading energy frame     30 time   36.000         \r",
      "Reading energy frame     40 time   49.000         \r",
      "Reading energy frame     50 time   61.000         \r",
      "Reading energy frame     60 time   74.000         \r",
      "Reading energy frame     70 time   86.000         \r",
      "Reading energy frame     80 time   99.000         \r",
      "Reading energy frame     90 time  112.000         \r",
      "Reading energy frame    100 time  124.000         \r",
      "Reading energy frame    110 time  137.000         \r",
      "Reading energy frame    120 time  150.000         \r",
      "Reading energy frame    130 time  162.000         \r",
      "Reading energy frame    140 time  175.000         \r",
      "Reading energy frame    150 time  188.000         \r",
      "Reading energy frame    160 time  200.000         \r",
      "Reading energy frame    170 time  213.000         \r",
      "Reading energy frame    180 time  226.000         \r",
      "Reading energy frame    190 time  239.000         \r",
      "Reading energy frame    200 time  251.000         \r",
      "Reading energy frame    300 time  378.000         \r",
      "Reading energy frame    400 time  504.000         \r",
      "Reading energy frame    500 time  631.000         \r",
      "Reading energy frame    600 time  757.000         \r",
      "Reading energy frame    700 time  884.000         \r",
      "Last energy frame read 794 time 1003.000         \r\n",
      "\r\n",
      "Statistics over 1004 steps [ 0.0000 through 1003.0000 ps ], 1 data sets\r\n",
      "All statistics are over 795 points (frames)\r\n",
      "\r\n",
      "Energy                      Average   Err.Est.       RMSD  Tot-Drift\r\n",
      "-------------------------------------------------------------------------------\r\n",
      "Potential                -1.02204e+06      18000    47687.1    -118961  (kJ/mol)\r\n",
      "\r\n",
      "GROMACS reminds you: \"It Costs Too Much If It Costs a Lot\" (Magnapop)\r\n",
      "\r\n"
     ]
    }
   ],
   "source": [
    "! printf \"10\\n0\" | gmx energy -f em.edr -o potential.xvg"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "id": "8494ff72",
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "import pandas as pd\n",
    "import matplotlib.pyplot as plt"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "id": "bbf99bf5",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([[ 0.00000000e+00, -5.39992688e+05],\n",
       "       [ 1.00000000e+00, -6.00651750e+05],\n",
       "       [ 2.00000000e+00, -6.78106312e+05],\n",
       "       ...,\n",
       "       [ 1.00000000e+03, -1.05635775e+06],\n",
       "       [ 1.00100000e+03, -1.05636238e+06],\n",
       "       [ 1.00300000e+03, -1.05642900e+06]])"
      ]
     },
     "execution_count": 24,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "potential = np.genfromtxt([i for i in open('potential.xvg').read().splitlines()\n",
    "                          if not i.startswith(('#','@'))])\n",
    "potential"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "id": "96be3d19",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Text(0, 0.5, 'potential')"
      ]
     },
     "execution_count": 25,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "plt.plot(*potential.T)\n",
    "plt.xlabel('time step')\n",
    "plt.ylabel('potential')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "id": "6713722b",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                      :-) GROMACS - gmx grompp, 2021.4 (-:\n",
      "\n",
      "                            GROMACS is written by:\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \n",
      "                           and the project leaders:\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n",
      "\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\n",
      "Uppsala University, Stockholm University and\n",
      "the Royal Institute of Technology, Sweden.\n",
      "check out http://www.gromacs.org for more information.\n",
      "\n",
      "GROMACS is free software; you can redistribute it and/or modify it\n",
      "under the terms of the GNU Lesser General Public License\n",
      "as published by the Free Software Foundation; either version 2.1\n",
      "of the License, or (at your option) any later version.\n",
      "\n",
      "GROMACS:      gmx grompp, version 2021.4\n",
      "Executable:   /usr/local/gromacs/bin/gmx\n",
      "Data prefix:  /usr/local/gromacs\n",
      "Working dir:  /home/user/gromacs_test\n",
      "Command line:\n",
      "  gmx grompp -f nvt.mdp -c em.gro -r em.gro -p topol.top -o nvt.tpr\n",
      "\n",
      "Ignoring obsolete mdp entry 'title'\n",
      "Ignoring obsolete mdp entry 'ns_type'\n",
      "Setting the LD random seed to -70191107\n",
      "\n",
      "Generated 330891 of the 330891 non-bonded parameter combinations\n",
      "Generating 1-4 interactions: fudge = 0.5\n",
      "\n",
      "Generated 330891 of the 330891 1-4 parameter combinations\n",
      "\n",
      "Excluding 3 bonded neighbours molecule type 'Protein_chain_A'\n",
      "\n",
      "turning H bonds into constraints...\n",
      "\n",
      "Excluding 3 bonded neighbours molecule type 'Protein_chain_B'\n",
      "\n",
      "turning H bonds into constraints...\n",
      "\n",
      "Excluding 2 bonded neighbours molecule type 'SOL'\n",
      "\n",
      "turning H bonds into constraints...\n",
      "\n",
      "Excluding 1 bonded neighbours molecule type 'CL'\n",
      "\n",
      "turning H bonds into constraints...\n",
      "\n",
      "Setting gen_seed to -14813253\n",
      "\n",
      "Velocities were taken from a Maxwell distribution at 300 K\n",
      "Analysing residue names:\n",
      "There are:   198    Protein residues\n",
      "There are: 19210      Water residues\n",
      "There are:     6        Ion residues\n",
      "Analysing Protein...\n",
      "Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...\n",
      "Number of degrees of freedom in T-Coupling group Protein is 7785.81\n",
      "Number of degrees of freedom in T-Coupling group non-Protein is 115275.19\n",
      "\n",
      "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n",
      "\n",
      "Calculated rlist for 1x1 atom pair-list as 1.035 nm, buffer size 0.035 nm\n",
      "\n",
      "Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm\n",
      "\n",
      "Note that mdrun will redetermine rlist based on the actual pair-list setup\n",
      "\n",
      "NOTE 1 [file nvt.mdp]:\n",
      "  Removing center of mass motion in the presence of position restraints\n",
      "  might cause artifacts. When you are using position restraints to\n",
      "  equilibrate a macro-molecule, the artifacts are usually negligible.\n",
      "\n",
      "Calculating fourier grid dimensions for X Y Z\n",
      "Using a fourier grid of 56x56x56, spacing 0.152 0.152 0.152\n",
      "\n",
      "Estimate for the relative computational load of the PME mesh part: 0.23\n",
      "\n",
      "This run will generate roughly 146 Mb of data\n",
      "\n",
      "There was 1 note\n",
      "\n",
      "GROMACS reminds you: \"We mathematicians are all a bit crazy.\" (Lev Landau)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "!gmx grompp -f nvt.mdp -c em.gro -r em.gro -p topol.top -o nvt.tpr"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "id": "f0d29470",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                      :-) GROMACS - gmx mdrun, 2021.4 (-:\n",
      "\n",
      "                            GROMACS is written by:\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \n",
      "                           and the project leaders:\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n",
      "\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\n",
      "Uppsala University, Stockholm University and\n",
      "the Royal Institute of Technology, Sweden.\n",
      "check out http://www.gromacs.org for more information.\n",
      "\n",
      "GROMACS is free software; you can redistribute it and/or modify it\n",
      "under the terms of the GNU Lesser General Public License\n",
      "as published by the Free Software Foundation; either version 2.1\n",
      "of the License, or (at your option) any later version.\n",
      "\n",
      "GROMACS:      gmx mdrun, version 2021.4\n",
      "Executable:   /usr/local/gromacs/bin/gmx\n",
      "Data prefix:  /usr/local/gromacs\n",
      "Working dir:  /home/user/gromacs_test\n",
      "Command line:\n",
      "  gmx mdrun -v -deffnm nvt\n",
      "\n",
      "Reading file nvt.tpr, VERSION 2021.4 (single precision)\n",
      "Changing nstlist from 10 to 50, rlist from 1 to 1.115\n",
      "\n",
      "Using 1 MPI thread\n",
      "Using 4 OpenMP threads \n",
      "\n",
      "starting mdrun '2 3ekv in water'\n",
      "50000 steps,    100.0 ps.\n",
      "step 49900, remaining wall clock time:     1 s          , remaining wall clock time:    13 s          \n",
      "Writing final coordinates.\n",
      "step 50000, remaining wall clock time:     0 s          \n",
      "               Core t (s)   Wall t (s)        (%)\n",
      "       Time:     2997.958      749.490      400.0\n",
      "                 (ns/day)    (hour/ns)\n",
      "Performance:       11.528        2.082\n",
      "\n",
      "GROMACS reminds you: \"In my opinion, we don't devote nearly enough scientific research to finding a cure for jerks.\" (Bill Watterson)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "!gmx mdrun -v -deffnm nvt"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "id": "e2f3832a",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                      :-) GROMACS - gmx energy, 2021.4 (-:\r\n",
      "\r\n",
      "                            GROMACS is written by:\r\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \r\n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \r\n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \r\n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \r\n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \r\n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \r\n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \r\n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \r\n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \r\n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \r\n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \r\n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \r\n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \r\n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \r\n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \r\n",
      "                           and the project leaders:\r\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\r\n",
      "\r\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\r\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\r\n",
      "Uppsala University, Stockholm University and\r\n",
      "the Royal Institute of Technology, Sweden.\r\n",
      "check out http://www.gromacs.org for more information.\r\n",
      "\r\n",
      "GROMACS is free software; you can redistribute it and/or modify it\r\n",
      "under the terms of the GNU Lesser General Public License\r\n",
      "as published by the Free Software Foundation; either version 2.1\r\n",
      "of the License, or (at your option) any later version.\r\n",
      "\r\n",
      "GROMACS:      gmx energy, version 2021.4\r\n",
      "Executable:   /usr/local/gromacs/bin/gmx\r\n",
      "Data prefix:  /usr/local/gromacs\r\n",
      "Working dir:  /home/user/gromacs_test\r\n",
      "Command line:\r\n",
      "  gmx energy -f nvt.edr -o temperature.xvg\r\n",
      "\r\n",
      "Opened nvt.edr as single precision energy file\r\n",
      "\r\n",
      "Select the terms you want from the following list by\r\n",
      "selecting either (part of) the name or the number or a combination.\r\n",
      "End your selection with an empty line or a zero.\r\n",
      "-------------------------------------------------------------------\r\n",
      "  1  Bond             2  Angle            3  Proper-Dih.      4  Ryckaert-Bell.\r\n",
      "  5  LJ-14            6  Coulomb-14       7  LJ-(SR)          8  Disper.-corr. \r\n",
      "  9  Coulomb-(SR)    10  Coul.-recip.    11  Position-Rest.  12  Potential     \r\n",
      " 13  Kinetic-En.     14  Total-Energy    15  Conserved-En.   16  Temperature   \r\n",
      " 17  Pres.-DC        18  Pressure        19  Constr.-rmsd    20  Vir-XX        \r\n",
      " 21  Vir-XY          22  Vir-XZ          23  Vir-YX          24  Vir-YY        \r\n",
      " 25  Vir-YZ          26  Vir-ZX          27  Vir-ZY          28  Vir-ZZ        \r\n",
      " 29  Pres-XX         30  Pres-XY         31  Pres-XZ         32  Pres-YX       \r\n",
      " 33  Pres-YY         34  Pres-YZ         35  Pres-ZX         36  Pres-ZY       \r\n",
      " 37  Pres-ZZ         38  #Surf*SurfTen   39  T-Protein       40  T-non-Protein \r\n",
      " 41  Lamb-Protein                        42  Lamb-non-Protein                  \r\n",
      "\r\n",
      "\r",
      "Reading energy frame      0 time    0.000         \r",
      "Reading energy frame      1 time    1.000         \r",
      "Reading energy frame      2 time    2.000         \r",
      "Reading energy frame      3 time    3.000         \r",
      "Reading energy frame      4 time    4.000         \r",
      "Reading energy frame      5 time    5.000         \r",
      "Reading energy frame      6 time    6.000         \r",
      "Reading energy frame      7 time    7.000         \r",
      "Reading energy frame      8 time    8.000         \r",
      "Reading energy frame      9 time    9.000         \r",
      "Reading energy frame     10 time   10.000         \r",
      "Reading energy frame     11 time   11.000         \r",
      "Reading energy frame     12 time   12.000         \r",
      "Reading energy frame     13 time   13.000         \r",
      "Reading energy frame     14 time   14.000         \r",
      "Reading energy frame     15 time   15.000         \r",
      "Reading energy frame     16 time   16.000         \r",
      "Reading energy frame     17 time   17.000         \r",
      "Reading energy frame     18 time   18.000         \r",
      "Reading energy frame     19 time   19.000         \r",
      "Reading energy frame     20 time   20.000         \r",
      "Reading energy frame     30 time   30.000         \r",
      "Reading energy frame     40 time   40.000         \r",
      "Reading energy frame     50 time   50.000         \r",
      "Reading energy frame     60 time   60.000         \r",
      "Reading energy frame     70 time   70.000         \r",
      "Reading energy frame     80 time   80.000         \r",
      "Reading energy frame     90 time   90.000         \r",
      "Reading energy frame    100 time  100.000         \r",
      "Last energy frame read 100 time  100.000         \r\n",
      "\r\n",
      "Statistics over 50001 steps [ 0.0000 through 100.0000 ps ], 1 data sets\r\n",
      "All statistics are over 501 points\r\n",
      "\r\n",
      "Energy                      Average   Err.Est.       RMSD  Tot-Drift\r\n",
      "-------------------------------------------------------------------------------\r\n",
      "Temperature                 299.864      0.094    2.98742   0.704919  (K)\r\n",
      "\r\n",
      "GROMACS reminds you: \"Problems worthy of attack prove their worth by hitting back.\" (Piet Hein)\r\n",
      "\r\n"
     ]
    }
   ],
   "source": [
    "!printf \"16\\n0\" |gmx energy -f nvt.edr -o temperature.xvg"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "id": "e9f63878",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([[  0.      , 300.252808],\n",
       "       [  1.      , 297.551361],\n",
       "       [  2.      , 300.790222],\n",
       "       [  3.      , 300.720154],\n",
       "       [  4.      , 300.911041],\n",
       "       [  5.      , 301.565216],\n",
       "       [  6.      , 299.607422],\n",
       "       [  7.      , 302.006531],\n",
       "       [  8.      , 301.215942],\n",
       "       [  9.      , 298.942657],\n",
       "       [ 10.      , 299.154327],\n",
       "       [ 11.      , 301.887482],\n",
       "       [ 12.      , 300.413513],\n",
       "       [ 13.      , 300.954132],\n",
       "       [ 14.      , 299.108948],\n",
       "       [ 15.      , 298.817444],\n",
       "       [ 16.      , 300.16629 ],\n",
       "       [ 17.      , 300.183441],\n",
       "       [ 18.      , 301.234344],\n",
       "       [ 19.      , 301.51178 ],\n",
       "       [ 20.      , 302.141846],\n",
       "       [ 21.      , 301.425415],\n",
       "       [ 22.      , 300.476318],\n",
       "       [ 23.      , 299.176605],\n",
       "       [ 24.      , 296.997803],\n",
       "       [ 25.      , 300.937103],\n",
       "       [ 26.      , 299.385437],\n",
       "       [ 27.      , 298.509125],\n",
       "       [ 28.      , 299.440704],\n",
       "       [ 29.      , 300.193878],\n",
       "       [ 30.      , 298.348267],\n",
       "       [ 31.      , 298.894165],\n",
       "       [ 32.      , 299.557953],\n",
       "       [ 33.      , 301.282715],\n",
       "       [ 34.      , 299.026703],\n",
       "       [ 35.      , 298.855255],\n",
       "       [ 36.      , 298.261169],\n",
       "       [ 37.      , 299.998352],\n",
       "       [ 38.      , 299.8414  ],\n",
       "       [ 39.      , 298.898804],\n",
       "       [ 40.      , 301.020325],\n",
       "       [ 41.      , 300.268616],\n",
       "       [ 42.      , 299.578644],\n",
       "       [ 43.      , 299.727356],\n",
       "       [ 44.      , 299.929413],\n",
       "       [ 45.      , 299.16507 ],\n",
       "       [ 46.      , 300.442474],\n",
       "       [ 47.      , 299.797882],\n",
       "       [ 48.      , 300.54837 ],\n",
       "       [ 49.      , 301.958679],\n",
       "       [ 50.      , 299.925385],\n",
       "       [ 51.      , 302.585632],\n",
       "       [ 52.      , 300.450378],\n",
       "       [ 53.      , 297.974304],\n",
       "       [ 54.      , 300.099548],\n",
       "       [ 55.      , 302.498718],\n",
       "       [ 56.      , 300.372559],\n",
       "       [ 57.      , 298.93866 ],\n",
       "       [ 58.      , 299.874756],\n",
       "       [ 59.      , 298.255615],\n",
       "       [ 60.      , 299.717102],\n",
       "       [ 61.      , 300.618652],\n",
       "       [ 62.      , 301.569885],\n",
       "       [ 63.      , 299.73938 ],\n",
       "       [ 64.      , 301.23877 ],\n",
       "       [ 65.      , 299.845276],\n",
       "       [ 66.      , 302.590576],\n",
       "       [ 67.      , 300.208771],\n",
       "       [ 68.      , 298.393555],\n",
       "       [ 69.      , 299.377075],\n",
       "       [ 70.      , 298.589081],\n",
       "       [ 71.      , 297.590424],\n",
       "       [ 72.      , 297.241364],\n",
       "       [ 73.      , 301.062744],\n",
       "       [ 74.      , 298.658691],\n",
       "       [ 75.      , 298.194031],\n",
       "       [ 76.      , 300.024109],\n",
       "       [ 77.      , 299.611176],\n",
       "       [ 78.      , 301.952026],\n",
       "       [ 79.      , 298.624725],\n",
       "       [ 80.      , 297.896454],\n",
       "       [ 81.      , 299.085693],\n",
       "       [ 82.      , 298.156677],\n",
       "       [ 83.      , 301.761597],\n",
       "       [ 84.      , 299.980927],\n",
       "       [ 85.      , 299.375488],\n",
       "       [ 86.      , 300.496704],\n",
       "       [ 87.      , 301.028259],\n",
       "       [ 88.      , 299.981171],\n",
       "       [ 89.      , 298.24231 ],\n",
       "       [ 90.      , 301.165405],\n",
       "       [ 91.      , 301.066528],\n",
       "       [ 92.      , 297.852509],\n",
       "       [ 93.      , 299.40918 ],\n",
       "       [ 94.      , 301.158081],\n",
       "       [ 95.      , 300.733276],\n",
       "       [ 96.      , 303.095428],\n",
       "       [ 97.      , 300.794067],\n",
       "       [ 98.      , 301.850159],\n",
       "       [ 99.      , 299.934601],\n",
       "       [100.      , 300.754333]])"
      ]
     },
     "execution_count": 30,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "temperature = np.genfromtxt([i for i in open('temperature.xvg').read().splitlines()\n",
    "                          if not i.startswith(('#','@'))])\n",
    "temperature"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "id": "59b3f225",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Text(0, 0.5, 'temperature')"
      ]
     },
     "execution_count": 31,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "plt.plot(*temperature.T)\n",
    "plt.xlabel('time step')\n",
    "plt.ylabel('temperature')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "id": "4a4a3dd9",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                      :-) GROMACS - gmx grompp, 2021.4 (-:\n",
      "\n",
      "                            GROMACS is written by:\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \n",
      "                           and the project leaders:\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n",
      "\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\n",
      "Uppsala University, Stockholm University and\n",
      "the Royal Institute of Technology, Sweden.\n",
      "check out http://www.gromacs.org for more information.\n",
      "\n",
      "GROMACS is free software; you can redistribute it and/or modify it\n",
      "under the terms of the GNU Lesser General Public License\n",
      "as published by the Free Software Foundation; either version 2.1\n",
      "of the License, or (at your option) any later version.\n",
      "\n",
      "GROMACS:      gmx grompp, version 2021.4\n",
      "Executable:   /usr/local/gromacs/bin/gmx\n",
      "Data prefix:  /usr/local/gromacs\n",
      "Working dir:  /home/user/gromacs_test\n",
      "Command line:\n",
      "  gmx grompp -f npt.mdp -c nvt.gro -r nvt.gro -t nvt.cpt -p topol.top -o npt.tpr\n",
      "\n",
      "Ignoring obsolete mdp entry 'title'\n",
      "Ignoring obsolete mdp entry 'ns_type'\n",
      "Setting the LD random seed to -409012483\n",
      "\n",
      "Generated 330891 of the 330891 non-bonded parameter combinations\n",
      "Generating 1-4 interactions: fudge = 0.5\n",
      "\n",
      "Generated 330891 of the 330891 1-4 parameter combinations\n",
      "\n",
      "Excluding 3 bonded neighbours molecule type 'Protein_chain_A'\n",
      "\n",
      "turning H bonds into constraints...\n",
      "\n",
      "Excluding 3 bonded neighbours molecule type 'Protein_chain_B'\n",
      "\n",
      "turning H bonds into constraints...\n",
      "\n",
      "Excluding 2 bonded neighbours molecule type 'SOL'\n",
      "\n",
      "turning H bonds into constraints...\n",
      "\n",
      "Excluding 1 bonded neighbours molecule type 'CL'\n",
      "\n",
      "turning H bonds into constraints...\n",
      "\n",
      "NOTE 1 [file topol.top, line 49]:\n",
      "  You are combining position restraints with Parrinello-Rahman pressure\n",
      "  coupling, which can lead to instabilities. If you really want to combine\n",
      "  position restraints with pressure coupling, we suggest to use Berendsen\n",
      "  pressure coupling instead.\n",
      "\n",
      "\n",
      "The center of mass of the position restraint coord's is  4.260  4.259  4.253\n",
      "\n",
      "The center of mass of the position restraint coord's is  4.260  4.259  4.253\n",
      "Analysing residue names:\n",
      "There are:   198    Protein residues\n",
      "There are: 19210      Water residues\n",
      "There are:     6        Ion residues\n",
      "Analysing Protein...\n",
      "Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...\n",
      "Number of degrees of freedom in T-Coupling group Protein is 7785.81\n",
      "Number of degrees of freedom in T-Coupling group non-Protein is 115275.19\n",
      "\n",
      "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n",
      "\n",
      "Calculated rlist for 1x1 atom pair-list as 1.035 nm, buffer size 0.035 nm\n",
      "\n",
      "Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm\n",
      "\n",
      "Note that mdrun will redetermine rlist based on the actual pair-list setup\n",
      "\n",
      "NOTE 2 [file npt.mdp]:\n",
      "  Removing center of mass motion in the presence of position restraints\n",
      "  might cause artifacts. When you are using position restraints to\n",
      "  equilibrate a macro-molecule, the artifacts are usually negligible.\n",
      "\n",
      "\n",
      "Reading Coordinates, Velocities and Box size from old trajectory\n",
      "\n",
      "Will read whole trajectory\n",
      "Last frame         -1 time  100.000   \n",
      "\n",
      "Using frame at t = 100 ps\n",
      "\n",
      "Starting time for run is 0 ps\n",
      "Calculating fourier grid dimensions for X Y Z\n",
      "Using a fourier grid of 56x56x56, spacing 0.152 0.152 0.152\n",
      "\n",
      "Estimate for the relative computational load of the PME mesh part: 0.22\n",
      "\n",
      "This run will generate roughly 146 Mb of data\n",
      "\n",
      "There were 2 notes\n",
      "\n",
      "GROMACS reminds you: \"Screw a Lightbulb in your Head\" (Gogol Bordello)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "!gmx grompp -f npt.mdp -c nvt.gro -r nvt.gro -t nvt.cpt -p topol.top -o npt.tpr"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "id": "50676c05",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                      :-) GROMACS - gmx mdrun, 2021.4 (-:\n",
      "\n",
      "                            GROMACS is written by:\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \n",
      "                           and the project leaders:\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n",
      "\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\n",
      "Uppsala University, Stockholm University and\n",
      "the Royal Institute of Technology, Sweden.\n",
      "check out http://www.gromacs.org for more information.\n",
      "\n",
      "GROMACS is free software; you can redistribute it and/or modify it\n",
      "under the terms of the GNU Lesser General Public License\n",
      "as published by the Free Software Foundation; either version 2.1\n",
      "of the License, or (at your option) any later version.\n",
      "\n",
      "GROMACS:      gmx mdrun, version 2021.4\n",
      "Executable:   /usr/local/gromacs/bin/gmx\n",
      "Data prefix:  /usr/local/gromacs\n",
      "Working dir:  /home/user/gromacs_test\n",
      "Command line:\n",
      "  gmx mdrun -v -deffnm npt -nt 2\n",
      "\n",
      "Reading file npt.tpr, VERSION 2021.4 (single precision)\n",
      "Changing nstlist from 10 to 50, rlist from 1 to 1.115\n",
      "\n",
      "Using 1 MPI thread\n",
      "Using 2 OpenMP threads \n",
      "\n",
      "\n",
      "NOTE: The number of threads is not equal to the number of (logical) cores\n",
      "      and the -pin option is set to auto: will not pin threads to cores.\n",
      "      This can lead to significant performance degradation.\n",
      "      Consider using -pin on (and -pinoffset in case you run multiple jobs).\n",
      "starting mdrun '2 3ekv in water'\n",
      "50000 steps,    100.0 ps.\n",
      "step 49900, remaining wall clock time:     2 s          \n",
      "Writing final coordinates.\n",
      "step 50000, remaining wall clock time:     0 s          \n",
      "               Core t (s)   Wall t (s)        (%)\n",
      "       Time:     2159.651     1079.825      200.0\n",
      "                 (ns/day)    (hour/ns)\n",
      "Performance:        8.001        2.999\n",
      "\n",
      "GROMACS reminds you: \"Only entropy comes easy.\" (Anton Chekov)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "!gmx mdrun -v -deffnm npt -nt 2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 36,
   "id": "7c38f939",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                      :-) GROMACS - gmx energy, 2021.4 (-:\r\n",
      "\r\n",
      "                            GROMACS is written by:\r\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \r\n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \r\n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \r\n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \r\n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \r\n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \r\n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \r\n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \r\n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \r\n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \r\n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \r\n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \r\n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \r\n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \r\n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \r\n",
      "                           and the project leaders:\r\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\r\n",
      "\r\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\r\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\r\n",
      "Uppsala University, Stockholm University and\r\n",
      "the Royal Institute of Technology, Sweden.\r\n",
      "check out http://www.gromacs.org for more information.\r\n",
      "\r\n",
      "GROMACS is free software; you can redistribute it and/or modify it\r\n",
      "under the terms of the GNU Lesser General Public License\r\n",
      "as published by the Free Software Foundation; either version 2.1\r\n",
      "of the License, or (at your option) any later version.\r\n",
      "\r\n",
      "GROMACS:      gmx energy, version 2021.4\r\n",
      "Executable:   /usr/local/gromacs/bin/gmx\r\n",
      "Data prefix:  /usr/local/gromacs\r\n",
      "Working dir:  /home/user/gromacs_test\r\n",
      "Command line:\r\n",
      "  gmx energy -f npt.edr -o pressure.xvg\r\n",
      "\r\n",
      "Opened npt.edr as single precision energy file\r\n",
      "\r\n",
      "Select the terms you want from the following list by\r\n",
      "selecting either (part of) the name or the number or a combination.\r\n",
      "End your selection with an empty line or a zero.\r\n",
      "-------------------------------------------------------------------\r\n",
      "  1  Bond             2  Angle            3  Proper-Dih.      4  Ryckaert-Bell.\r\n",
      "  5  LJ-14            6  Coulomb-14       7  LJ-(SR)          8  Disper.-corr. \r\n",
      "  9  Coulomb-(SR)    10  Coul.-recip.    11  Position-Rest.  12  Potential     \r\n",
      " 13  Kinetic-En.     14  Total-Energy    15  Conserved-En.   16  Temperature   \r\n",
      " 17  Pres.-DC        18  Pressure        19  Constr.-rmsd    20  Box-X         \r\n",
      " 21  Box-Y           22  Box-Z           23  Volume          24  Density       \r\n",
      " 25  pV              26  Enthalpy        27  Vir-XX          28  Vir-XY        \r\n",
      " 29  Vir-XZ          30  Vir-YX          31  Vir-YY          32  Vir-YZ        \r\n",
      " 33  Vir-ZX          34  Vir-ZY          35  Vir-ZZ          36  Pres-XX       \r\n",
      " 37  Pres-XY         38  Pres-XZ         39  Pres-YX         40  Pres-YY       \r\n",
      " 41  Pres-YZ         42  Pres-ZX         43  Pres-ZY         44  Pres-ZZ       \r\n",
      " 45  #Surf*SurfTen   46  Box-Vel-XX      47  Box-Vel-YY      48  Box-Vel-ZZ    \r\n",
      " 49  T-Protein                           50  T-non-Protein                     \r\n",
      " 51  Lamb-Protein                        52  Lamb-non-Protein                  \r\n",
      "\r\n",
      "\r",
      "Reading energy frame      0 time    0.000         \r",
      "Reading energy frame      1 time    1.000         \r",
      "Reading energy frame      2 time    2.000         \r",
      "Reading energy frame      3 time    3.000         \r",
      "Reading energy frame      4 time    4.000         \r",
      "Reading energy frame      5 time    5.000         \r",
      "Reading energy frame      6 time    6.000         \r",
      "Reading energy frame      7 time    7.000         \r",
      "Reading energy frame      8 time    8.000         \r",
      "Reading energy frame      9 time    9.000         \r",
      "Reading energy frame     10 time   10.000         \r",
      "Reading energy frame     11 time   11.000         \r",
      "Reading energy frame     12 time   12.000         \r",
      "Reading energy frame     13 time   13.000         \r",
      "Reading energy frame     14 time   14.000         \r",
      "Reading energy frame     15 time   15.000         \r",
      "Reading energy frame     16 time   16.000         \r",
      "Reading energy frame     17 time   17.000         \r",
      "Reading energy frame     18 time   18.000         \r",
      "Reading energy frame     19 time   19.000         \r",
      "Reading energy frame     20 time   20.000         \r",
      "Reading energy frame     30 time   30.000         \r",
      "Reading energy frame     40 time   40.000         \r",
      "Reading energy frame     50 time   50.000         \r",
      "Reading energy frame     60 time   60.000         \r",
      "Reading energy frame     70 time   70.000         \r",
      "Reading energy frame     80 time   80.000         \r",
      "Reading energy frame     90 time   90.000         \r",
      "Reading energy frame    100 time  100.000         \r",
      "Last energy frame read 100 time  100.000         \r\n",
      "\r\n",
      "Statistics over 50001 steps [ 0.0000 through 100.0000 ps ], 1 data sets\r\n",
      "All statistics are over 501 points\r\n",
      "\r\n",
      "Energy                      Average   Err.Est.       RMSD  Tot-Drift\r\n",
      "-------------------------------------------------------------------------------\r\n",
      "Pressure                   -3.44113        1.1    110.365    1.79503  (bar)\r\n",
      "\r\n",
      "GROMACS reminds you: \"Science progresses best when observations force us to alter our preconceptions.\" (Vera Rubin)\r\n",
      "\r\n"
     ]
    }
   ],
   "source": [
    "!printf \"18\\n0\" | gmx energy -f npt.edr -o pressure.xvg"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 37,
   "id": "f24a625b",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Text(0, 0.5, 'pressure')"
      ]
     },
     "execution_count": 37,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "pressure = np.genfromtxt([i for i in open('pressure.xvg').read().splitlines()\n",
    "                          if not i.startswith(('#','@'))])\n",
    "pressure\n",
    "plt.plot(*pressure.T)\n",
    "plt.xlabel('time step')\n",
    "plt.ylabel('pressure')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "id": "8e60b09b",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                      :-) GROMACS - gmx energy, 2021.4 (-:\r\n",
      "\r\n",
      "                            GROMACS is written by:\r\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \r\n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \r\n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \r\n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \r\n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \r\n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \r\n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \r\n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \r\n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \r\n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \r\n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \r\n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \r\n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \r\n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \r\n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \r\n",
      "                           and the project leaders:\r\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\r\n",
      "\r\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\r\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\r\n",
      "Uppsala University, Stockholm University and\r\n",
      "the Royal Institute of Technology, Sweden.\r\n",
      "check out http://www.gromacs.org for more information.\r\n",
      "\r\n",
      "GROMACS is free software; you can redistribute it and/or modify it\r\n",
      "under the terms of the GNU Lesser General Public License\r\n",
      "as published by the Free Software Foundation; either version 2.1\r\n",
      "of the License, or (at your option) any later version.\r\n",
      "\r\n",
      "GROMACS:      gmx energy, version 2021.4\r\n",
      "Executable:   /usr/local/gromacs/bin/gmx\r\n",
      "Data prefix:  /usr/local/gromacs\r\n",
      "Working dir:  /home/user/gromacs_test\r\n",
      "Command line:\r\n",
      "  gmx energy -f npt.edr -o density.xvg\r\n",
      "\r\n",
      "Opened npt.edr as single precision energy file\r\n",
      "\r\n",
      "Select the terms you want from the following list by\r\n",
      "selecting either (part of) the name or the number or a combination.\r\n",
      "End your selection with an empty line or a zero.\r\n",
      "-------------------------------------------------------------------\r\n",
      "  1  Bond             2  Angle            3  Proper-Dih.      4  Ryckaert-Bell.\r\n",
      "  5  LJ-14            6  Coulomb-14       7  LJ-(SR)          8  Disper.-corr. \r\n",
      "  9  Coulomb-(SR)    10  Coul.-recip.    11  Position-Rest.  12  Potential     \r\n",
      " 13  Kinetic-En.     14  Total-Energy    15  Conserved-En.   16  Temperature   \r\n",
      " 17  Pres.-DC        18  Pressure        19  Constr.-rmsd    20  Box-X         \r\n",
      " 21  Box-Y           22  Box-Z           23  Volume          24  Density       \r\n",
      " 25  pV              26  Enthalpy        27  Vir-XX          28  Vir-XY        \r\n",
      " 29  Vir-XZ          30  Vir-YX          31  Vir-YY          32  Vir-YZ        \r\n",
      " 33  Vir-ZX          34  Vir-ZY          35  Vir-ZZ          36  Pres-XX       \r\n",
      " 37  Pres-XY         38  Pres-XZ         39  Pres-YX         40  Pres-YY       \r\n",
      " 41  Pres-YZ         42  Pres-ZX         43  Pres-ZY         44  Pres-ZZ       \r\n",
      " 45  #Surf*SurfTen   46  Box-Vel-XX      47  Box-Vel-YY      48  Box-Vel-ZZ    \r\n",
      " 49  T-Protein                           50  T-non-Protein                     \r\n",
      " 51  Lamb-Protein                        52  Lamb-non-Protein                  \r\n",
      "\r\n",
      "\r",
      "Reading energy frame      0 time    0.000         \r",
      "Reading energy frame      1 time    1.000         \r",
      "Reading energy frame      2 time    2.000         \r",
      "Reading energy frame      3 time    3.000         \r",
      "Reading energy frame      4 time    4.000         \r",
      "Reading energy frame      5 time    5.000         \r",
      "Reading energy frame      6 time    6.000         \r",
      "Reading energy frame      7 time    7.000         \r",
      "Reading energy frame      8 time    8.000         \r",
      "Reading energy frame      9 time    9.000         \r",
      "Reading energy frame     10 time   10.000         \r",
      "Reading energy frame     11 time   11.000         \r",
      "Reading energy frame     12 time   12.000         \r",
      "Reading energy frame     13 time   13.000         \r",
      "Reading energy frame     14 time   14.000         \r",
      "Reading energy frame     15 time   15.000         \r",
      "Reading energy frame     16 time   16.000         \r",
      "Reading energy frame     17 time   17.000         \r",
      "Reading energy frame     18 time   18.000         \r",
      "Reading energy frame     19 time   19.000         \r",
      "Reading energy frame     20 time   20.000         \r",
      "Reading energy frame     30 time   30.000         \r",
      "Reading energy frame     40 time   40.000         \r",
      "Reading energy frame     50 time   50.000         \r",
      "Reading energy frame     60 time   60.000         \r",
      "Reading energy frame     70 time   70.000         \r",
      "Reading energy frame     80 time   80.000         \r",
      "Reading energy frame     90 time   90.000         \r",
      "Reading energy frame    100 time  100.000         \r",
      "Last energy frame read 100 time  100.000         \r\n",
      "\r\n",
      "Statistics over 50001 steps [ 0.0000 through 100.0000 ps ], 1 data sets\r\n",
      "All statistics are over 501 points\r\n",
      "\r\n",
      "Energy                      Average   Err.Est.       RMSD  Tot-Drift\r\n",
      "-------------------------------------------------------------------------------\r\n",
      "Density                     1012.59       0.14    2.29808   0.215289  (kg/m^3)\r\n",
      "\r\n",
      "GROMACS reminds you: \"Sincerity is the key to success. Once you can fake that you've got it made.\" (Groucho Marx)\r\n",
      "\r\n"
     ]
    }
   ],
   "source": [
    "!printf \"24\\n0\" | gmx energy -f npt.edr -o density.xvg"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 39,
   "id": "b51279ee",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Text(0, 0.5, 'density')"
      ]
     },
     "execution_count": 39,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "denisity = np.genfromtxt([i for i in open('density.xvg').read().splitlines()\n",
    "                          if not i.startswith(('#','@'))])\n",
    "denisity\n",
    "plt.plot(*denisity.T)\n",
    "plt.xlabel('time step')\n",
    "plt.ylabel('density')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 40,
   "id": "a34a3539",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                      :-) GROMACS - gmx grompp, 2021.4 (-:\n",
      "\n",
      "                            GROMACS is written by:\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \n",
      "                           and the project leaders:\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n",
      "\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\n",
      "Uppsala University, Stockholm University and\n",
      "the Royal Institute of Technology, Sweden.\n",
      "check out http://www.gromacs.org for more information.\n",
      "\n",
      "GROMACS is free software; you can redistribute it and/or modify it\n",
      "under the terms of the GNU Lesser General Public License\n",
      "as published by the Free Software Foundation; either version 2.1\n",
      "of the License, or (at your option) any later version.\n",
      "\n",
      "GROMACS:      gmx grompp, version 2021.4\n",
      "Executable:   /usr/local/gromacs/bin/gmx\n",
      "Data prefix:  /usr/local/gromacs\n",
      "Working dir:  /home/user/gromacs_test\n",
      "Command line:\n",
      "  gmx grompp -f md.mdp -c npt.gro -t npt.cpt -p topol.top -o md_0_1.tpr\n",
      "\n",
      "Ignoring obsolete mdp entry 'title'\n",
      "Ignoring obsolete mdp entry 'ns_type'\n",
      "Setting the LD random seed to -1081315841\n",
      "\n",
      "Generated 330891 of the 330891 non-bonded parameter combinations\n",
      "Generating 1-4 interactions: fudge = 0.5\n",
      "\n",
      "Generated 330891 of the 330891 1-4 parameter combinations\n",
      "\n",
      "Excluding 3 bonded neighbours molecule type 'Protein_chain_A'\n",
      "\n",
      "turning H bonds into constraints...\n",
      "\n",
      "Excluding 3 bonded neighbours molecule type 'Protein_chain_B'\n",
      "\n",
      "turning H bonds into constraints...\n",
      "\n",
      "Excluding 2 bonded neighbours molecule type 'SOL'\n",
      "\n",
      "turning H bonds into constraints...\n",
      "\n",
      "Excluding 1 bonded neighbours molecule type 'CL'\n",
      "\n",
      "turning H bonds into constraints...\n",
      "Analysing residue names:\n",
      "There are:   198    Protein residues\n",
      "There are: 19210      Water residues\n",
      "There are:     6        Ion residues\n",
      "Analysing Protein...\n",
      "Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...\n",
      "Number of degrees of freedom in T-Coupling group Protein is 7785.81\n",
      "Number of degrees of freedom in T-Coupling group non-Protein is 115275.19\n",
      "\n",
      "Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K\n",
      "\n",
      "Calculated rlist for 1x1 atom pair-list as 1.035 nm, buffer size 0.035 nm\n",
      "\n",
      "Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm\n",
      "\n",
      "Note that mdrun will redetermine rlist based on the actual pair-list setup\n",
      "\n",
      "Reading Coordinates, Velocities and Box size from old trajectory\n",
      "\n",
      "Will read whole trajectory\n",
      "Last frame         -1 time  100.000   \n",
      "\n",
      "Using frame at t = 100 ps\n",
      "\n",
      "Starting time for run is 0 ps\n",
      "Calculating fourier grid dimensions for X Y Z\n",
      "Using a fourier grid of 56x56x56, spacing 0.151 0.151 0.151\n",
      "\n",
      "Estimate for the relative computational load of the PME mesh part: 0.22\n",
      "\n",
      "This run will generate roughly 34 Mb of data\n",
      "\n",
      "GROMACS reminds you: \"Facts are stubborn things, but statistics are more pliable.\" (Laurence Peter)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "!gmx grompp -f md.mdp -c npt.gro -t npt.cpt -p topol.top -o md_0_1.tpr"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 41,
   "id": "3273e8f3",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                      :-) GROMACS - gmx mdrun, 2021.4 (-:\n",
      "\n",
      "                            GROMACS is written by:\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \n",
      "                           and the project leaders:\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n",
      "\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\n",
      "Uppsala University, Stockholm University and\n",
      "the Royal Institute of Technology, Sweden.\n",
      "check out http://www.gromacs.org for more information.\n",
      "\n",
      "GROMACS is free software; you can redistribute it and/or modify it\n",
      "under the terms of the GNU Lesser General Public License\n",
      "as published by the Free Software Foundation; either version 2.1\n",
      "of the License, or (at your option) any later version.\n",
      "\n",
      "GROMACS:      gmx mdrun, version 2021.4\n",
      "Executable:   /usr/local/gromacs/bin/gmx\n",
      "Data prefix:  /usr/local/gromacs\n",
      "Working dir:  /home/user/gromacs_test\n",
      "Command line:\n",
      "  gmx mdrun -v -deffnm md_0_1 -nt 2\n",
      "\n",
      "Reading file md_0_1.tpr, VERSION 2021.4 (single precision)\n",
      "Changing nstlist from 10 to 40, rlist from 1 to 1.096\n",
      "\n",
      "Using 1 MPI thread\n",
      "Using 2 OpenMP threads \n",
      "\n",
      "\n",
      "NOTE: The number of threads is not equal to the number of (logical) cores\n",
      "      and the -pin option is set to auto: will not pin threads to cores.\n",
      "      This can lead to significant performance degradation.\n",
      "      Consider using -pin on (and -pinoffset in case you run multiple jobs).\n",
      "starting mdrun '2 3ekv in water'\n",
      "500000 steps,   1000.0 ps.\n",
      "step 499900, remaining wall clock time:     2 s          inish Thu Feb  3 15:57:00 2022\n",
      "Writing final coordinates.\n",
      "step 500000, remaining wall clock time:     0 s          \n",
      "               Core t (s)   Wall t (s)        (%)\n",
      "       Time:    22069.702    11034.900      200.0\n",
      "                         3h03:54\n",
      "                 (ns/day)    (hour/ns)\n",
      "Performance:        7.830        3.065\n",
      "\n",
      "GROMACS reminds you: \"X-rays will prove to be a hoax.\" (Lord Kelvin, while president of the Royal Society)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "!gmx mdrun -v -deffnm md_0_1 -nt 2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 42,
   "id": "d58f1f77",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                     :-) GROMACS - gmx trjconv, 2021.4 (-:\n",
      "\n",
      "                            GROMACS is written by:\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \n",
      "                           and the project leaders:\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n",
      "\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\n",
      "Uppsala University, Stockholm University and\n",
      "the Royal Institute of Technology, Sweden.\n",
      "check out http://www.gromacs.org for more information.\n",
      "\n",
      "GROMACS is free software; you can redistribute it and/or modify it\n",
      "under the terms of the GNU Lesser General Public License\n",
      "as published by the Free Software Foundation; either version 2.1\n",
      "of the License, or (at your option) any later version.\n",
      "\n",
      "GROMACS:      gmx trjconv, version 2021.4\n",
      "Executable:   /usr/local/gromacs/bin/gmx\n",
      "Data prefix:  /usr/local/gromacs\n",
      "Working dir:  /home/user/gromacs_test\n",
      "Command line:\n",
      "  gmx trjconv -s md_0_1.tpr -f md_0_1.xtc -o md_0_1_noPBC.xtc -pbc mol -center\n",
      "\n",
      "Note that major changes are planned in future for trjconv, to improve usability and utility.\n",
      "Will write xtc: Compressed trajectory (portable xdr format): xtc\n",
      "Reading file md_0_1.tpr, VERSION 2021.4 (single precision)\n",
      "Reading file md_0_1.tpr, VERSION 2021.4 (single precision)\n",
      "Select group for centering\n",
      "Group     0 (         System) has 60770 elements\n",
      "Group     1 (        Protein) has  3134 elements\n",
      "Group     2 (      Protein-H) has  1518 elements\n",
      "Group     3 (        C-alpha) has   198 elements\n",
      "Group     4 (       Backbone) has   594 elements\n",
      "Group     5 (      MainChain) has   794 elements\n",
      "Group     6 (   MainChain+Cb) has   966 elements\n",
      "Group     7 (    MainChain+H) has   982 elements\n",
      "Group     8 (      SideChain) has  2152 elements\n",
      "Group     9 (    SideChain-H) has   724 elements\n",
      "Group    10 (    Prot-Masses) has  3134 elements\n",
      "Group    11 (    non-Protein) has 57636 elements\n",
      "Group    12 (          Water) has 57630 elements\n",
      "Group    13 (            SOL) has 57630 elements\n",
      "Group    14 (      non-Water) has  3140 elements\n",
      "Group    15 (            Ion) has     6 elements\n",
      "Group    16 (             CL) has     6 elements\n",
      "Group    17 ( Water_and_ions) has 57636 elements\n",
      "Select a group: Selected 1: 'Protein'\n",
      "Select group for output\n",
      "Group     0 (         System) has 60770 elements\n",
      "Group     1 (        Protein) has  3134 elements\n",
      "Group     2 (      Protein-H) has  1518 elements\n",
      "Group     3 (        C-alpha) has   198 elements\n",
      "Group     4 (       Backbone) has   594 elements\n",
      "Group     5 (      MainChain) has   794 elements\n",
      "Group     6 (   MainChain+Cb) has   966 elements\n",
      "Group     7 (    MainChain+H) has   982 elements\n",
      "Group     8 (      SideChain) has  2152 elements\n",
      "Group     9 (    SideChain-H) has   724 elements\n",
      "Group    10 (    Prot-Masses) has  3134 elements\n",
      "Group    11 (    non-Protein) has 57636 elements\n",
      "Group    12 (          Water) has 57630 elements\n",
      "Group    13 (            SOL) has 57630 elements\n",
      "Group    14 (      non-Water) has  3140 elements\n",
      "Group    15 (            Ion) has     6 elements\n",
      "Group    16 (             CL) has     6 elements\n",
      "Group    17 ( Water_and_ions) has 57636 elements\n",
      "Select a group: Selected 0: 'System'\n",
      "Reading frame       0 time    0.000   \n",
      "Precision of md_0_1.xtc is 0.001 (nm)\n",
      "Using output precision of 0.001 (nm)\n",
      "Last frame        100 time 1000.000    ->  frame    100 time 1000.000      \n",
      "\n",
      "\n",
      "GROMACS reminds you: \"I think it's very important to get more women into computing. My slogan is: Computing is too important to be left to men.\" (Karen Jones)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "! printf \"1\\n0\" | gmx trjconv -s md_0_1.tpr -f md_0_1.xtc -o md_0_1_noPBC.xtc -pbc mol -center"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 43,
   "id": "4ab63832",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                       :-) GROMACS - gmx rms, 2021.4 (-:\n",
      "\n",
      "                            GROMACS is written by:\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \n",
      "                           and the project leaders:\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n",
      "\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\n",
      "Uppsala University, Stockholm University and\n",
      "the Royal Institute of Technology, Sweden.\n",
      "check out http://www.gromacs.org for more information.\n",
      "\n",
      "GROMACS is free software; you can redistribute it and/or modify it\n",
      "under the terms of the GNU Lesser General Public License\n",
      "as published by the Free Software Foundation; either version 2.1\n",
      "of the License, or (at your option) any later version.\n",
      "\n",
      "GROMACS:      gmx rms, version 2021.4\n",
      "Executable:   /usr/local/gromacs/bin/gmx\n",
      "Data prefix:  /usr/local/gromacs\n",
      "Working dir:  /home/user/gromacs_test\n",
      "Command line:\n",
      "  gmx rms -s md_0_1.tpr -f md_0_1_noPBC.xtc -o rmsd.xvg -tu ns\n",
      "\n",
      "Reading file md_0_1.tpr, VERSION 2021.4 (single precision)\n",
      "Reading file md_0_1.tpr, VERSION 2021.4 (single precision)\n",
      "Select group for least squares fit\n",
      "Group     0 (         System) has 60770 elements\n",
      "Group     1 (        Protein) has  3134 elements\n",
      "Group     2 (      Protein-H) has  1518 elements\n",
      "Group     3 (        C-alpha) has   198 elements\n",
      "Group     4 (       Backbone) has   594 elements\n",
      "Group     5 (      MainChain) has   794 elements\n",
      "Group     6 (   MainChain+Cb) has   966 elements\n",
      "Group     7 (    MainChain+H) has   982 elements\n",
      "Group     8 (      SideChain) has  2152 elements\n",
      "Group     9 (    SideChain-H) has   724 elements\n",
      "Group    10 (    Prot-Masses) has  3134 elements\n",
      "Group    11 (    non-Protein) has 57636 elements\n",
      "Group    12 (          Water) has 57630 elements\n",
      "Group    13 (            SOL) has 57630 elements\n",
      "Group    14 (      non-Water) has  3140 elements\n",
      "Group    15 (            Ion) has     6 elements\n",
      "Group    16 (             CL) has     6 elements\n",
      "Group    17 ( Water_and_ions) has 57636 elements\n",
      "Select a group: Selected 4: 'Backbone'\n",
      "Select group for RMSD calculation\n",
      "Group     0 (         System) has 60770 elements\n",
      "Group     1 (        Protein) has  3134 elements\n",
      "Group     2 (      Protein-H) has  1518 elements\n",
      "Group     3 (        C-alpha) has   198 elements\n",
      "Group     4 (       Backbone) has   594 elements\n",
      "Group     5 (      MainChain) has   794 elements\n",
      "Group     6 (   MainChain+Cb) has   966 elements\n",
      "Group     7 (    MainChain+H) has   982 elements\n",
      "Group     8 (      SideChain) has  2152 elements\n",
      "Group     9 (    SideChain-H) has   724 elements\n",
      "Group    10 (    Prot-Masses) has  3134 elements\n",
      "Group    11 (    non-Protein) has 57636 elements\n",
      "Group    12 (          Water) has 57630 elements\n",
      "Group    13 (            SOL) has 57630 elements\n",
      "Group    14 (      non-Water) has  3140 elements\n",
      "Group    15 (            Ion) has     6 elements\n",
      "Group    16 (             CL) has     6 elements\n",
      "Group    17 ( Water_and_ions) has 57636 elements\n",
      "Select a group: Selected 0: 'System'\n",
      "Last frame        100 time    1.000   \n",
      "\n",
      "GROMACS reminds you: \"NASA spent millions of dollars inventing the ball-point pen so they could write in space. The Russians took a pencil.\" (Will Chabot)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "!printf \"4\\n0\" | gmx rms -s md_0_1.tpr -f md_0_1_noPBC.xtc -o rmsd.xvg -tu ns"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 44,
   "id": "2c49f28a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Text(0, 0.5, 'rmsd')"
      ]
     },
     "execution_count": 44,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "rmsd = np.genfromtxt([i for i in open('rmsd.xvg').read().splitlines()\n",
    "                          if not i.startswith(('#','@'))])\n",
    "rmsd\n",
    "plt.plot(*rmsd.T)\n",
    "plt.xlabel('time step')\n",
    "plt.ylabel('rmsd')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 45,
   "id": "85eced30",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                       :-) GROMACS - gmx rms, 2021.4 (-:\n",
      "\n",
      "                            GROMACS is written by:\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \n",
      "                           and the project leaders:\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n",
      "\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\n",
      "Uppsala University, Stockholm University and\n",
      "the Royal Institute of Technology, Sweden.\n",
      "check out http://www.gromacs.org for more information.\n",
      "\n",
      "GROMACS is free software; you can redistribute it and/or modify it\n",
      "under the terms of the GNU Lesser General Public License\n",
      "as published by the Free Software Foundation; either version 2.1\n",
      "of the License, or (at your option) any later version.\n",
      "\n",
      "GROMACS:      gmx rms, version 2021.4\n",
      "Executable:   /usr/local/gromacs/bin/gmx\n",
      "Data prefix:  /usr/local/gromacs\n",
      "Working dir:  /home/user/gromacs_test\n",
      "Command line:\n",
      "  gmx rms -s em.tpr -f md_0_1_noPBC.xtc -o rmsd_xtal.xvg -tu ns\n",
      "\n",
      "Reading file em.tpr, VERSION 2021.4 (single precision)\n",
      "Reading file em.tpr, VERSION 2021.4 (single precision)\n",
      "Select group for least squares fit\n",
      "Group     0 (         System) has 60770 elements\n",
      "Group     1 (        Protein) has  3134 elements\n",
      "Group     2 (      Protein-H) has  1518 elements\n",
      "Group     3 (        C-alpha) has   198 elements\n",
      "Group     4 (       Backbone) has   594 elements\n",
      "Group     5 (      MainChain) has   794 elements\n",
      "Group     6 (   MainChain+Cb) has   966 elements\n",
      "Group     7 (    MainChain+H) has   982 elements\n",
      "Group     8 (      SideChain) has  2152 elements\n",
      "Group     9 (    SideChain-H) has   724 elements\n",
      "Group    10 (    Prot-Masses) has  3134 elements\n",
      "Group    11 (    non-Protein) has 57636 elements\n",
      "Group    12 (          Water) has 57630 elements\n",
      "Group    13 (            SOL) has 57630 elements\n",
      "Group    14 (      non-Water) has  3140 elements\n",
      "Group    15 (            Ion) has     6 elements\n",
      "Group    16 (             CL) has     6 elements\n",
      "Group    17 ( Water_and_ions) has 57636 elements\n",
      "Select a group: Selected 4: 'Backbone'\n",
      "Select group for RMSD calculation\n",
      "Group     0 (         System) has 60770 elements\n",
      "Group     1 (        Protein) has  3134 elements\n",
      "Group     2 (      Protein-H) has  1518 elements\n",
      "Group     3 (        C-alpha) has   198 elements\n",
      "Group     4 (       Backbone) has   594 elements\n",
      "Group     5 (      MainChain) has   794 elements\n",
      "Group     6 (   MainChain+Cb) has   966 elements\n",
      "Group     7 (    MainChain+H) has   982 elements\n",
      "Group     8 (      SideChain) has  2152 elements\n",
      "Group     9 (    SideChain-H) has   724 elements\n",
      "Group    10 (    Prot-Masses) has  3134 elements\n",
      "Group    11 (    non-Protein) has 57636 elements\n",
      "Group    12 (          Water) has 57630 elements\n",
      "Group    13 (            SOL) has 57630 elements\n",
      "Group    14 (      non-Water) has  3140 elements\n",
      "Group    15 (            Ion) has     6 elements\n",
      "Group    16 (             CL) has     6 elements\n",
      "Group    17 ( Water_and_ions) has 57636 elements\n",
      "Select a group: Selected 0: 'System'\n",
      "Last frame        100 time    1.000   \n",
      "\n",
      "GROMACS reminds you: \"I like to wait, then I feel like I do something\" (Carl Caleman)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "! printf \"4\\n0\" | gmx rms -s em.tpr -f md_0_1_noPBC.xtc -o rmsd_xtal.xvg -tu ns"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 46,
   "id": "77108601",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Text(0, 0.5, 'rmsd_xtal')"
      ]
     },
     "execution_count": 46,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "rmsd_xtal = np.genfromtxt([i for i in open('rmsd_xtal.xvg').read().splitlines()\n",
    "                          if not i.startswith(('#','@'))])\n",
    "rmsd_xtal\n",
    "plt.plot(*rmsd_xtal.T)\n",
    "plt.xlabel('time step')\n",
    "plt.ylabel('rmsd_xtal')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 47,
   "id": "ffb17092",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                      :-) GROMACS - gmx gyrate, 2021.4 (-:\n",
      "\n",
      "                            GROMACS is written by:\n",
      "     Andrey Alekseenko              Emile Apol              Rossen Apostolov     \n",
      "         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       \n",
      "       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        \n",
      "     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      \n",
      "    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      \n",
      "       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      \n",
      "      Aleksei Iupinov           Christoph Junghans             Joe Jordan        \n",
      "    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        \n",
      "      Carsten Kutzner              Per Larsson              Justin A. Lemkul     \n",
      "       Viveca Lindahl            Magnus Lundborg             Erik Marklund       \n",
      "        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       \n",
      "        Szilard Pall               Sander Pronk              Roland Schulz       \n",
      "       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      \n",
      "       Peter Tieleman              Jon Vincent              Teemu Virolainen     \n",
      "     Christian Wennberg            Maarten Wolf              Artem Zhmurov       \n",
      "                           and the project leaders:\n",
      "        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n",
      "\n",
      "Copyright (c) 1991-2000, University of Groningen, The Netherlands.\n",
      "Copyright (c) 2001-2019, The GROMACS development team at\n",
      "Uppsala University, Stockholm University and\n",
      "the Royal Institute of Technology, Sweden.\n",
      "check out http://www.gromacs.org for more information.\n",
      "\n",
      "GROMACS is free software; you can redistribute it and/or modify it\n",
      "under the terms of the GNU Lesser General Public License\n",
      "as published by the Free Software Foundation; either version 2.1\n",
      "of the License, or (at your option) any later version.\n",
      "\n",
      "GROMACS:      gmx gyrate, version 2021.4\n",
      "Executable:   /usr/local/gromacs/bin/gmx\n",
      "Data prefix:  /usr/local/gromacs\n",
      "Working dir:  /home/user/gromacs_test\n",
      "Command line:\n",
      "  gmx gyrate -s md_0_1.tpr -f md_0_1_noPBC.xtc -o gyrate.xvg\n",
      "\n",
      "Reading file md_0_1.tpr, VERSION 2021.4 (single precision)\n",
      "Reading file md_0_1.tpr, VERSION 2021.4 (single precision)\n",
      "Group     0 (         System) has 60770 elements\n",
      "Group     1 (        Protein) has  3134 elements\n",
      "Group     2 (      Protein-H) has  1518 elements\n",
      "Group     3 (        C-alpha) has   198 elements\n",
      "Group     4 (       Backbone) has   594 elements\n",
      "Group     5 (      MainChain) has   794 elements\n",
      "Group     6 (   MainChain+Cb) has   966 elements\n",
      "Group     7 (    MainChain+H) has   982 elements\n",
      "Group     8 (      SideChain) has  2152 elements\n",
      "Group     9 (    SideChain-H) has   724 elements\n",
      "Group    10 (    Prot-Masses) has  3134 elements\n",
      "Group    11 (    non-Protein) has 57636 elements\n",
      "Group    12 (          Water) has 57630 elements\n",
      "Group    13 (            SOL) has 57630 elements\n",
      "Group    14 (      non-Water) has  3140 elements\n",
      "Group    15 (            Ion) has     6 elements\n",
      "Group    16 (             CL) has     6 elements\n",
      "Group    17 ( Water_and_ions) has 57636 elements\n",
      "Select a group: Selected 1: 'Protein'\n",
      "Last frame        100 time 1000.000   \n",
      "\n",
      "GROMACS reminds you: \"Highly organized research is guaranteed to produce nothing new.\" (Frank Herbert)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "! printf \"1\\n\" | gmx gyrate -s md_0_1.tpr -f md_0_1_noPBC.xtc -o gyrate.xvg\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 48,
   "id": "185ccb94",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Text(0, 0.5, 'gyration')"
      ]
     },
     "execution_count": 48,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "gyrate = np.genfromtxt([i for i in open('gyrate.xvg').read().splitlines()\n",
    "                          if not i.startswith(('#','@'))])\n",
    "gyrate\n",
    "plt.plot(*gyrate.T)\n",
    "plt.xlabel('time step')\n",
    "plt.ylabel('gyration')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "c0e42372",
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3 (ipykernel)",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.9.7"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 5
}