[gmx-users] how to output intramolecular pair interaction parameters
Smith, Micholas D.
smithmd at ornl.gov
Thu Nov 16 18:53:18 CET 2017
You could use an energy group exclusion and then perform gmx mdrun -rerun where all of the pairs you aren't interested in are excluded from the energy calculation.
>From the manual:
Pairs of energy groups for which all non-bonded interactions are excluded. An example: if you have two energy groups Protein and SOL, specifying
energygrp-excl = Protein Protein SOL SOL
would give only the non-bonded interactions between the protein and the solvent. This is especially useful for speeding up energy calculations with mdrun -rerun and for excluding interactions within frozen groups.
Micholas Dean Smith, PhD.
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Srinivasa Ramisetti <S.B.Ramisetti at leeds.ac.uk>
Sent: Thursday, November 16, 2017 12:48 PM
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] how to output intramolecular pair interaction parameters
I would like to know if there is any way to output intramolecular pair interaction parameters that are generated by gromacs.
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