[gmx-users] charmm36 proteins
jalemkul at vt.edu
Thu Aug 15 00:31:30 CEST 2013
On 8/14/13 6:22 PM, Christopher Neale wrote:
> What is the charmm36 protein force field? (can you provide a reference to what you are referring to).
> As far as I know, there is no such thing as "charmm36" proteins. There are charmm27+cmap proteins
> (implemented in gromacs already) and charmm36 lipids (implemented in gromacs already).
CHARMM36 protein parameters do exist: dx.doi.org/10.1021/ct300400x. Whether or
not they have been implemented in Gromacs, I do not know, but the modifications
of the CHARMM27 files provided with Gromacs should be straightforward to carry
out. For what it's worth, there is no such thing as a CHARMM27 protein force
field, it's just CHARMM22+CMAP. The unfortunate naming of the distributed files
has led to this misconception.
Justin A. Lemkul, Ph.D.
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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