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

Justin Lemkul jalemkul at vt.edu
Mon Jul 8 18:47:27 CEST 2013

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 



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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