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

[Justin Lemkul]

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

-- 
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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
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Baltimore, MD 21201

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

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