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

Justin Lemkul jalemkul at vt.edu
Mon Jul 8 19:02:00 CEST 2013

On 7/8/13 12:58 PM, Justin Lemkul wrote:
> 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.

Edit: that's not exactly true.  One must use the "cutoff-scheme = Verlet" to run 
on the GPU.  There are no specific settings related to umbrella sampling or 



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


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