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

[Diana Fusco]

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.
>
> -Justin
>