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

Diana Fusco diana.fusco at duke.edu
Mon Jul 8 18:56:26 CEST 2013

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?


On 7/8/13 12:47 PM, Justin Lemkul wrote:
> 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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