[gmx-users] umbrella sampling on GPU with Gromacs 4.6
diana.fusco at duke.edu
Mon Jul 8 18:56:26 CEST 2013
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?
On 7/8/13 12:47 PM, Justin Lemkul wrote:
> On 7/8/13 12:08 PM, Diana Fusco wrote:
>> 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
>> 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
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