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 [[email protected]] and Wonpil Im [[email protected]].

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 [[email protected]]


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

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