All,
I am pleased to announce the immediate availability of the latest CHARMM36 force
field in GROMACS format. You can obtain the archive from our lab's website at
http://mackerell.umaryland.edu/CHARMM_ff_params.html.
The present version contains up-to-date parameters for proteins, nucleic acids,
lipids, some carbohydrates, CGenFF version 2b7, and a variety of of other small
molecules. Please refer to forcefield.doc, which contains a list of citations
that describe the parameters, as well as the CHARMM force field files that were
used to generate the distribution.
We have validated the parameters by comparing energies of a wide variety of
molecules within CHARMM and GROMACS and have found excellent agreement between
the two. If anyone has any issues or questions, please feel free to post them
to this list or directly to me at the email address below.
Happy simulating!
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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