paramchem.py
============


Install
-------

Download the cgenff force-field and python script

http://mackerell.umaryland.edu/download.php?filename=CHARMM_ff_params_files/cgenff_charmm2gmx.py
http://mackerell.umaryland.edu/download.php?filename=CHARMM_ff_params_files/charmm36-jun2015.ff.tgz


Usage
-----

Example use

cd examples/benzene

python paramchem.py -u "YOUR USERNAME" -p "YOUR PASSWORD" -c benzene.pdb 
# or 
python paramchem.py -u "YOUR USERNAME" -p "YOUR PASSWORD" -c benzene.mol2

# manually correct the "RESI" line in benzene.str to be 
# RESI BNZ 0.000 ! param...

python cgenff_charmm2gmx.py BNZ benzene.mol2 benzene.str charmm36-jun2015.ff/