[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 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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