[gmx-users] Simulations on GPU

Rossen Apostolov rossen at kth.se
Fri Jan 14 09:58:37 CET 2011

> 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.
> -Keith

I doesn't matter whether the simulation is short or the system small. 
You can exclude certain interaction types from the FF but then you'll 
end up with a most likely meaningless model.

>> Rossen
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