[gmx-users] Missing LJ interaction

Mark Abraham Mark.Abraham at anu.edu.au
Sun Apr 1 04:38:39 CEST 2007

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?


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