Hi Dan,
The first number in 'solute_epot' is the total potential energy, including the solvation free energy. This is the sum of the remaining terms. If you are using rism3d.snglpnt, a key will be printed near the top of the file and this will list all of the terms in solute_epot.
Tyler
On 2012-06-13, at 5:54 AM, Daniel Sindhikara wrote:
> 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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________________________________________________________________
Tyler Luchko
Postdoctoral Associate
Case Group
BioMaPS Institute
Rutgers University
Piscataway, New Jersey
tluchko.rutgers.edu
848-445-5239
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Received on Wed Jun 13 2012 - 06:00:04 PDT
