[gmx-users] Regarding generating itp file.

Justin Lemkul 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 
building blocks.



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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