[gmx-users] Different coefficients for 1-4 pairs of nonbonded interactions.

Artem Shekhovtsov job.shekhovtsov at gmail.com
Mon Sep 24 10:26:57 CEST 2018

I was faced with the need to use different coefficients for 1-4 nonbonded
Some pairs in the molecule use a coefficient 0.5 for LJ and Coulomb
interactions, others use a coefficient 0.833.
I can use the [pairtypes] section to change the LJ coefficients, but this
will not allow me to do the same for Coulomb interactions.

How can I implement this behavior in gromacs and is it possible at all?

Thank you,
Artem Shekhovtsov.

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