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<ros...@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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