[gmx-users] ParamChem CHARMM to GROMACS conversion
jalemkul at vt.edu
Thu Mar 6 20:03:24 CET 2014
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:
Please read the header of the conversion script for a usage guide and contact
information in case of problems or questions.
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
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