[gmx-users] GMX polarizable water model
jalemkul at vt.edu
Tue Oct 27 12:36:40 CET 2015
On 10/27/15 6:54 AM, xy21hb wrote:
> Dear all,
> Is anyone aware of any polarizable water model implemented in GROMACS?
GROMACS has been capable of doing polarizable simulations since about 2001, so
any model is, in theory, supported. GROMACS provides the SW model and you can
easily get SWM4-NDP from http://virtualchemistry.org/pol.php or our complete
Drude polarizable force field (SWM4-NDP, SWM6, ions, proteins, and DNA) from
http://mackerell.umaryland.edu/charmm_drude_ff.shtml (I'm still working on
getting these features fully supported in a release, but you can get our Drude
branch if you need it).
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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