[gmx-users] Question on force field
jalemkul at vt.edu
Mon Jul 31 04:46:23 CEST 2017
On 7/30/17 8:58 PM, YanhuaOuyang wrote:
> I have run a protein MD simulation and choose a force field "8: CHARMM27 all-atom force field (CHARM22 plus CMAP for proteins) ". I wonder that whether the CHARMM27 all-atom force field here is equal to the CHARMM22/CMAP
Well, not "equal" but it means that the "CHARMM27" files include C22/CMAP for
proteins. There is no such thing as a CHARMM27 protein force field. The C27
nucleic acid and lipid parameters came out at the same time as the C22/CMAP
protein force field, and got somewhat unfortunately lumped together in nomenclature.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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