[gmx-users] GMX polarizable water model

Justin Lemkul 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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