[gmx-users] Simulations on GPU

Francesco Oteri francesco.oteri at gmail.com
Fri Jan 14 10:00:41 CET 2011

OpenMM works with AMBER force-field. Then, to use OpenMM  you have to 
change the force-field

Il 13/01/2011 21:42, Keith Callenberg ha scritto:
> 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.
> -Keith
>> Rossen
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