[gmx-users] GPU computing for explicit solvation systems

Justin Lemkul jalemkul at vt.edu
Sun Mar 26 16:12:29 CEST 2017

On 3/22/17 12:48 PM, mina solhtalab wrote:
> Hi,I'd like to know if it is possible to use GPU computing for running simulations in GROMACS (version 5.1.4) while using an "explicit solvation system". I saw in the GROMACS website that the first attempts in GPU computing for GROMACS was only supporting "implicit solvation systems". So in new versions of GROMACS, is there any way to do aMDS by GPU computing when considering all atoms explicitly?

Yes, this has been supported natively for years.  The old limitation regarding 
implicit solvent was when OpenMM was required for GPU acceleration.  That hasn't 
been the case for a very long time.



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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