[gmx-users] Simulations on GPU

Keith Callenberg kmc112 at pitt.edu
Thu Jan 13 21:42:10 CET 2011

On Tue, Jan 4, 2011 at 3:17 PM, Rossen Apostolov <rossen at kth.se> wrote:
> On 1/4/11 3:16 PM, Francesco Oteri wrote:
>> Maybe the used force-field is wrong.
>> mdrun-gpu is able to use the AMBER forcefield, but it is not possible
>> using gromos force-field.
>> When gromos force-field is used, the output is full of NaN
> Is that the case?
> mdrun should complain and exit if the FF isn't supported.

I get this error when I try to run mdrun-gpu with a forcefield that
has GROMOS interaction types:

Fatal error: OpenMM does not support (some) of the provided
interaction type(s) (G96Angle).

Maybe it's possible to run a short simulation on a small system and
not encounter the missing interactions? I don't know enough about how
the forcefields work to know whether that would get past the error.


> Rossen
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