Helper scripts for VOTCA-CSG
VOTCA runs GROMACS, but VOTCA's utilities themselves are only multithreaded, while GROMACS runs MPI across multiple hosts.
Since VOTCA hard codes the GROMACS invocation into an XML settings file, and does not give a way of reading the environment variables and passing it onto GROMACS, the settings file needs to be modified on a per-job basis.
This script should do it. It's kludgy.
It converts the Grid Engine hostfile to Open MPI format.