Steve Fiedler wrote:
Dear all,
I have encountered an unexpected behavior in which nonbonding values for
close intermolecular pairs do not appear to be always present. I have
reduced this problem to the configurational energy of two triatomic
isomers.
Everything looks OK to me - but you should check the results of diff for
your two topologies for unexpected differences. Does this happen when
you go from a single triatomic molecule to the diatomic?
Mark
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