README

Build CHARMM-GUI-style topology files to run GROMACS simulations.
STR2GMX takes a COMPLETE structure to build GROMACS-compatible topology files. 
By COMPLETE, I mean there should be no missing atoms.

STR2GMX was written based on psf2itp.py, which was written by
Jumin Lee [jul316@lehigh.edu] and Wonpil Im [wonpil@lehigh.edu].

While psf2itp.py reads a psf file and CHARMM parameter files 
to build GROMACS topology files,
STR2GMX reads a whole structure and both CHARMM parameter and topology files.

You can also easily solvate systems or add ions with Solvate class.

STR2GMX is written by Siyoung Kim [kkssy141@gmail.com]


[ INSTALL ]
# STR2GMX requires MDAnalysis, numpy, pandas, and python3+
cd ~
git clone git@github.com:ksy141/STR2GMX.git

# Add the following line in ~/.bashrc
export PYTHONPATH="$HOME:$PYTHONPATH"