On 7/15/15 9:52 AM, Isser, Ariel Y. wrote:
Hi,
I noticed in the gromos54a7.ff folder that the .itp file for the lipid popc
written to correspond with the gromos54a7 forcefield treats the covalent bond
interactions of c=c double bonds the same as the .rtp entry for aromatic c=n
bonds.
Is this the proper way of handling c=c double bonds or is there a more precise
alternative.
Many bonded parameters are shared between different moieties. If this is what
is in the force field, this is what has been parametrized and found to be
adequate according to its authors.
-Justin
--
==
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
==
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