[gmx-users] ParamChem CHARMM to GROMACS conversion

[Justin Lemkul]

Hi All,

I am pleased to announce the immediate availability of a script to convert a 
CHARMM stream (.str) file to GROMACS .itp format as part of an effort to better 
interface the ParamChem server (www.paramchem.org) and CHARMM force field with 
GROMACS.  You will now be able to parametrize a small molecule using ParamChem 
and the latest CGenFF force field (version 2b8) and run the simulation in 
GROMACS using our latest CHARMM36 force field release from January.  You can get 
both the conversion script (written in Python) and the CHARMM36/CGenFF 2b8 force 
field files from our lab's website:

http://mackerell.umaryland.edu/CHARMM_ff_params.html

Please read the header of the conversion script for a usage guide and contact 
information in case of problems or questions.

Enjoy!

-Justin

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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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