[gmx-users] umbrella sampling on GPU with Gromacs 4.6

Justin Lemkul jalemkul at vt.edu
Mon Jul 8 18:58:13 CEST 2013

On 7/8/13 12:56 PM, Diana Fusco wrote:
> Hi Justin,
> I have actually followed your tutorial to perform umbrella sampling on CPU and
> it worked great. Can I use the same file for GPU acceleration or I have to add
> some fields and commands?

There's nothing GPU-specific in the .mdp file.



Justin A. Lemkul, Ph.D.
Postdoctoral Associate

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


More information about the gromacs.org_gmx-users mailing list