orbeckst/GromacsWrapper — pull request #15 by AndySomogyi (2013-03-23 20:48:29+00:00)
Title: Develop

Hi,

There is a bug in make_ndx which causes multiply defined groups to show up, and the selection with group name fails. This provides a work around where the first group with the matching name is selected.

I've also made the default file type pdb, I know this is not the most efficient format, but we need it for connectivity info thats not present in .gro.

Also added suport for parallel simulation with multi arg.