On 7/8/13 12:08 PM, Diana Fusco wrote:
Hello,
I'd like to know if it is possible with Gromacs 4.6 to perform umbrella sampling
using GPU with orientational restraints. If it is, can you give me a simple
example of mdp file to see how it works?
As to whether or not it works, mdrun will complain very loudly if it won't :) I
can't speak to orientation restraints, but you can get sample input files for
SMD and umbrella sampling from my tutorial at
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/index.html.
-Justin
--
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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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