When analyzing the energetic breakdown of 3DRISM output files I noticed
that in the "solute_epot" line,
the 3D-RISM excess chemical potential is included in the total. Should this
be included in the "solute internal energy"
term (solute_epot)? It caused a bit of confusion when I was calculating
some binding free energies. This is obviously
just a naming issue not really a bug but it could possibly confuse people.
Sorry for the pedantry..
-Dan
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Received on Wed Jun 13 2012 - 03:00:02 PDT
