[gmx-users] Question on force field
15901283893 at 163.com
Mon Jul 31 05:10:06 CEST 2017
Dear Justin, <br/> Thank you very much. I get it now.<br/><br/>Best regards,<br/>Ouyang
At 2017-07-31 10:46:10, "Justin Lemkul" <jalemkul at vt.edu> wrote:
>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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