[gmx-users] umbrella sampling on GPU with Gromacs 4.6
diana.fusco at duke.edu
Mon Jul 8 19:17:04 CEST 2013
Great, thanks! I'll give it a try.
On 7/8/13 1:02 PM, Justin Lemkul wrote:
> 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.
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