[gmx-users] Simulations on GPU

[Keith Callenberg]

On Fri, Jan 14, 2011 at 3:58 AM, Rossen Apostolov <rossen at kth.se> wrote:
> Hi,
>>
>> 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

Thank you, but I think you missed the point of my question. I was only
trying to understand why Francesco might get output that is "full of
NaN" instead of an error.

-Keith

>>>
>>> Rossen
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