[gmx-users] Counting Interactions in vacuo ..
mark.j.abraham at gmail.com
Mon Sep 1 00:27:51 CEST 2014
On Aug 30, 2014 12:32 PM, "Alberto Sergio Garay" <sgaray at fbcb.unl.edu.ar>
> Hi all
> I'd like to count the number of bonding and non-bonding interactions in a
one molecule system in vacuo, just for educational purpose. Is there any
way to obtain that info in Gromacs..?
Not really - it depends on the force field and the use of constraints and
doesn't mean anything anyway. But you can count the interactions yourself
in the .top, or crunch the output of gmx dump.
> Thank you very much!!
> Dr. Sergio Garay
> Facultad de Bioquimica y Cs. Biológicas
> Universidad Nacional del Litoral
> Santa Fe - Argentina
> C.C. 242 - Ciudad Universitaria - C.P. S3000ZAA
> Ph. +54 (342) 4575-213
> Fax. +54 (342) 4575-221
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