nahren manuel skrev 2010-11-23 21.19:
Dear Gromacs Users,
I was wondering if there is a way in Gromacs to calculate the number
of atoms involved in residue-residue contacts (within a given cut-off
distance, say 5 A) over the entire trajectory.
so if I have 100 residues and 500 frames, I would end with a
100X100X500 array (where 100 X 100 will be a symmetric matrix).
Look forward to your advice and suggestions.
Best,
nahren
g_hbond -contact
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Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
[email protected] http://folding.bmc.uu.se/
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