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
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