[gmx-users] Simulations on GPU

Rossen Apostolov rossen at kth.se
Tue Jan 4 21:17:20 CET 2011

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.


More information about the gromacs.org_gmx-users mailing list