This is the TPMD toolkit. TPMD stands for Temperature Programmed Molecular Dynamics.

This software package is distributed under the Apache License 2.0.
(http://www.apache.org/licenses/LICENSE-2.0.txt)

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TPMD toolkit is an analysis code designed to study kinetics pathways that are rare
at the timescale accessible with classical Molecular Dynamics (MD). The toolkit is 
programmed to run efficiently on parallel computers. It was developed at Computer Aided
Rational Design of Materials lab, Chemical Engineering at Indian Institute of 
Technology Bombay, India. 

The primary authors of the code are Abhijit Chatterjee ([email protected]) and 
Saurabh Shivpuje ([email protected]).

This directory includes the following files and sub-directories: 

README			   this file
LICENSE			   the Apache License 2.0 
examples		   simple test problems
tpmd_toolkit		   TPMD analysis tools

Before using this package, you must make sure that you have the following software 
installed on your system: GNU Bash, Fortran, gnuplot, and LAMMPS.

The first step in the TPMD is to create multiple TPMD trajectories at different temperature
stages. This process is explained in detail in the directory "examples". The second
step is to analyze these trajectories in the "tpmd_toolkit" directory. You should look
for README files in these directories to know their functioning in detail.

The second step requires the trajectories that are to be analyzed are arranged in 
"trajectories" sub-directory inside the "tpmd_toolkit" directory.

Also, one can either create the TPMD trajectories elsewhere and then copy them inside 
"trajectories" sub-directory or run the TPMD trajectory generation operation (first step)
inside the sub-directory "trajectories" itself.

All these different trajectories should be arranged in individual directories with named
in the natural order like 1, 2, 3,...n for n trajectories. 

After you have trajectories for analysis, you can refer to the README file in "tpmd_toolkit"
sub-directory for the next steps.