[gmx-users] Regarding generating itp file.
jalemkul at vt.edu
Fri Dec 11 13:25:39 CET 2015
On 12/11/15 7:01 AM, Raju Lunkad wrote:
> Dear GROMACS Admins,
> I want to generate itp file of crystal structure ( calcium oxalate
> monohyrate). Can anyone suggest me how to generate itp file.
Ca2+ and water are likely already part of just about any force field. Oxalate
is just two carboxylate groups, which is trivial to put together from acid
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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