[gmx-users] exact average distances with g_mdmat

Justin Lemkul jalemkul at vt.edu
Mon Dec 24 16:41:34 CET 2012

On 12/23/12 10:03 AM, IsaureCB wrote:
> Dear gmx-users,
> I would like to select, for each residue of a model, the residues that are
> within 3.6 A in average over a simulation.
>   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 haven't found out how to do this. If sb has any idea or
> suggestion, it might be very useful.

g_dist -dist will print this information.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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