[gmx-users] MD for inorganic compound

Justin Lemkul jalemkul at vt.edu
Tue Mar 28 14:02:04 CEST 2017

On 3/28/17 5:00 AM, Anjali Patel wrote:
> What is the procedure of using gromacs specially for inorganic compound??
> I am beginner for gromacs simulation package, I used it for organic
> compounds. But unable to understand how to deal with inorganic compounds
> and what about the force field and solvent we can use.

There's nothing really special here except to make sure you have a proper force 
field that can adequately model whatever species you care about.  You won't find 
that likely built in to GROMACS already, but in concert with what you find in 
the literature and Chapter 5 of the GROMACS manual, surely you can build a force 
field that suits your needs.  GROMACS can do whatever you tell it to do :)



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


More information about the gromacs.org_gmx-users mailing list