[gmx-users] Re: g_mdmat

Art Poon apoon at biomail.ucsd.edu
Thu Jun 19 21:27:19 CEST 2008

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  
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.

- Art.

        ___,–––– 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 mailing list