[gmx-users] Simulations of inorganic polymers

Justin Lemkul jalemkul at vt.edu
Fri Dec 18 16:20:41 CET 2015

On 12/18/15 8:47 AM, Ganesh Shahane wrote:
> Dear Gromacs Users,
> I need to simulate a specific polymer which consists of carbon, hydrogen
> and fluorine atoms. Could anyone please suggest some force fields for
> simulating inorganic polymer molecules that have been ported to gromacs?

Your polymer is organic since it has carbon.  Most force fields in GROMACS 
should, in principle, support such species, but you need to do a literature 
search on your own to figure out the best available options that other 
investigators have used for similar systems.



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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