[gmx-users] Re: GPU version of Gromacs

[Dwey Kauffman]

Hi Grita,

   Yes it is.  You need to re-compile a GPU version of Gromacs from source
codes.  You also need to use Verlet cutoff-scheme. That is,  place a new
line like

cutoff-scheme = Verlet
in your mdp file.

Finally, run the GPU version of mdrun,  adding a parameter   -gpu_id 0    if
you have one GPU in your box.

hope this helps.

Dwey







  



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