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Popular repositories Loading

  1. Desmond_cms_converter Desmond_cms_converter Public

    Converts .cms to .pdb using PyMOL and renames residues/atoms to facilitate parameterisation using AMBER/CHARMM

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  2. CHARMM-GUI_GROMOS_conversion CHARMM-GUI_GROMOS_conversion Public

    Instructions and script for converting systems generating from CHARMM-GUI to the GROMOS united atom format

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  3. OpenMM_misc_scripts_notebooks OpenMM_misc_scripts_notebooks Public

    Some useful OpenMM scripts

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  4. OpenMM_force_scripts OpenMM_force_scripts Public

    This repository contains OpenMM custom forces written as functions for ease of use

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  5. OpenMM_alchemy_scripts OpenMM_alchemy_scripts Public

    Example note-books for trying out simulations with various alchemical states

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  6. MD_box_fixer MD_box_fixer Public

    Fixes the issue of proteins not being centred in the simulation box

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