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 tacking on a couple of fprintf statements at line 278:

    if (bFrames) {
                fprintf (out, "t=%.0f\n", t);
                for (i=0; (i<nres); i++)
                {
                        for (j=0; (j<nres); j++)
                        {
                                fprintf (out, "%f", mdmat[i][j]);
                                if (j<nres-1)
                                {
                                        fprintf (out, ",");
                                }
                        }
                        fprintf (out, "\n");
                }
                fprintf (out, "\n");

and re-compiling the binary.

This was probably obvious to the developers, but I wouldn't know as I never received any replies to my query :-(

Cheers,
- Art.

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