[gmx-users] user specified non bonded potentials - regd
rameshgromacs at gmail.com
Tue Jun 12 19:45:01 CEST 2012
Dear Gromacs users,
I am planning to use tabulated
potentials for the non-bonded interactions for my system. As my system
contain some non-bonded interactions in the standard buckingham format and
some interactions are similar to buckingham ( i.e., buckingham + some
Here my doubt is can we use the tables only for the interactions which
contain buckingham + polarization term and remaining interactions through
standard buckingham potential ( without tables ) ?
i.e., Is it possible to use both tables and normal standard interactions
together in gromacs ?
I have understood that atomic interactions specified in energygrp_tables
read potentials from specific tables and atomic interactions which are
specified in energygrps and not specified in energygrp_table will read
potentials from general table table.xvg.
here my doubt is how about the atomic interactions which are not specified
in energygrps and energygrp_tables.
Do they read potentials from the general table table.xvg or not . Can we
use normal potentials to these interactions alone without tables.
Any help will be highly appreciated.
Thank you in advance.
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