[gmx-users] partial exclusion of interactions within 1-4

Alex nedomacho at gmail.com
Thu May 17 03:12:18 CEST 2018

Hi all,

I think I understand how it works, but to double-check... There's a paper
describing a setup of intramolecular interactions for boron nitride (
https://pubs.acs.org/doi/10.1021/acs.jpclett.7b03443), in which non-bonded
interactions *within* 1-4 were set up in the following way: LJ is off, but
all electrostatic interactions are on. This is to achieve a better
representation of the phonon spectrum and in fact it appears physically

Does this mean setting nrexcl to 1 for the crystal topology and creating a
table of nonbond_param between B and N with sigma and epsilon equal to 0?



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