[gmx-users] Multiple parameter entries in itp with the same name
jalemkul at vt.edu
Sat Aug 2 22:03:53 CEST 2014
On 8/2/14, 3:42 PM, Andrew DeYoung wrote:
> If I have a force field parameter file (for example, ffnonbonded.itp) with
> multiple entries with the same name (for example, multiple [ atomtypes ]
> entries with the name "CA"), which one is used by grompp: the first one or
> the last one?
> My guess is that the last one listed is used, but I guess I can do a gmxdump
> of the .tpr file to find out for sure.
gmxdump is always the way to go in such cases. grompp should also complain
loudly that atom types are being overridden with the new and old parameters printed.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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