[gmx-users] Question on force field

Justin Lemkul jalemkul at vt.edu
Mon Jul 31 04:46:23 CEST 2017

On 7/30/17 8:58 PM, YanhuaOuyang wrote:
> Hi,
>   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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