[gmx-users] Re: modifying g_mdmat

Dear gmx-users, A week ago I was asking about outputting the raw pairwise matrices (instead of XPM-formatted output) for minimum distances between residues in a protein using g_mdmat. I finally got around to poking around in the code and it turned out to be dead easy, just a matter of ta

Re: [gmx-users] MPICH2 and parallel Gromacs errors

Hi Richard, I don't know about Gromacs specifically, but our users have had more luck getting MPI functionality for our software on Mac clusters/multi- core computers with OpenMPI. Cheers, - Art. On Jun 20, 2008, at 9:43 AM, Casey,Richard wrote: Hello, This issue appears to have been en

[gmx-users] Re: g_mdmat

Dear gmx-users, I would like to obtain a sample of minimum distance matrices from the trajectory of residues in a protein MD simulation. Obviously, g_mdmat must create this information at some point while generating the contact diagrams, but I would like to extract the real values before