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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