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
restraints.
-Justin
--
==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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