[gmx-users] New atom definition
Justin Lemkul
jalemkul at vt.edu
Thu Sep 17 22:18:31 CEST 2015
On 9/17/15 3:08 PM, Maryam Kowsar wrote:
> Dear all,
>
> I want to use some atoms that are not implemented in gromacs. If i even
> make a .gro file, making a topology is a problem. What should i do?
>
Derive parameters in a manner consistent with the desired force field and add
all necessary bonded and nonbonded parameters to ffbonded.itp and ffnonbonded.itp.
-Justin
--
==================================================
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
http://mackerell.umaryland.edu/~jalemkul
==================================================
More information about the gromacs.org_gmx-users
mailing list