[gmx-users] Gromacs-mpi with Rocks v4.0

[Mark Abraham]

> David, thanks for answering.
> strange. i've installed one version of gromacs on the front end machinne
> but
> when it tries to run mprun_mpi it says that cannot find it (obvously
> because
> is searching on a node that is not the frontend machinne).
> Where can i find a step by step example of working with gromacs-mpi???
> I'm the administrator of the cluster and know nothing about molecules :(

It sounds like your problem is installing software on Rocks clusters, not
with gromacs. I think a tutorial on the former would be more helpful than
one on the latter.

Mark