Convert OpenMM state xml to g96 format
$ python3 state2g96.py -h
usage: state2g96 [-h] -f F [-o O]
Convert OpenMM state xml to g96 format.
optional arguments:
-h, --help show this help message and exit
-f F OpenMM state xml
-o O Output g96 file
Have a try
$ cd example
$ python3 ../src/state2g96.py -f state.xml -o state.g96
Then the state.g96
can be converted into pdb
or gro
format with GROMACS
$ gmx trjconv -f state.g96 -o state.gro -s md.tpr
$ gmx trjconv -f state.g96 -o state.pdb -s md.tpr
BSD 2-Clause License