[gmx-users] OPLS and GROMOS forcefields
jalemkul at vt.edu
Fri Aug 21 23:12:17 CEST 2015
On 8/21/15 5:08 PM, Stella Nickerson wrote:
> I'm simulating a polymer dissolved with an ionic liquid. Would it be
> possible to use the OPLS forcefield for the solvent and the GROMOS
> forcefield for the particle, or would that result be inherently meaningless?
Force fields are designed to be self-consistent entities. Absent any really
solid validation data using well-defined quantities, demonstrating that such a
model is valid, I'd call it very unreliable.
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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