[gmx-users] (no subject)
jalemkul at vt.edu
Mon Sep 8 19:11:40 CEST 2014
On 9/8/14 5:33 AM, Somayeh Alimohammadi wrote:
> Dear gmx users
> I am performing a simulation by gromacs. for building the ligand itp file
> by Prodrg, I get an error thet boron atom is not supported by this program.
> Do you have any propose for solute this problem?
Choose a force field and parametrization strategy that accounts for B. The
Gromos96 parameter sets (by default at least) do not have parameters for B,
hence PRODRG complains. Probably the same is true for ATB, for the same reason.
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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