[gmx-users] Re: g_mdmat
apoon at biomail.ucsd.edu
Thu Jun 19 21:27:19 CEST 2008
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
they are discretized.
I was wondering if there was some trivial argument in g_mdmat (or some
other executable) that I've stupidly overlooked, which would write
these real-valued matrices to an output file. Otherwise, I'll just
rewrite the source to spool out the numbers myself.
Thanks in advance, and thanks to the GROMACS developers for providing
this valuable resource.
___,–––– Dr. Art FY Poon
__/ `–– Division of Comparative Pathology and Medicine
___/ \____ Department of Pathology
\___ University of California, San Diego
More information about the gromacs.org_gmx-users