[gmx-users] atomtypes vs atomtypes.atp
jalemkul at vt.edu
Sat Mar 19 03:34:29 CET 2016
On 3/18/16 8:42 PM, Parvez Mh wrote:
> Dear all:
> I never used atomtypes.atp file, rather i always use [atomtypes] directive
> to provide MW, epsilon, sigma. Is it a problem not to use atomtypes.atp
The contents of atomtypes.atp and the contents of [atomtypes] found in
ffnonbonded.itp (or other topologies) are different. The .atp file is only used
by pdb2gmx; everything else is used by grompp and serves to construct the input
for the simulation.
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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