On Sat, Apr 08, 2017, Rakesh Srivastava wrote:
>
> I want to know, what energy term is represented in the last part of solute
> internal energy, |solute_epot of 3D-RISM output in amber which is mentioned
> as 3D-RISM. Following is the thermodynamic output sample of 3D-RISM and the
> part I don't understand, I have highlighted it in bold.
>
> --------------------------------------------------------------------------------------------------------------------------------
> |3D-RISM thermodynamic data key
> |solute_epot [kcal/mol] Total LJ
> Coulomb Bond Angle Dihedral
> H-Bond LJ-14 Coulomb-14 Restraints *3D-RISM*
The 3D-RISM entry is the total excess chemical potential of the solute (note
that it is the same as the rism_excessChemicalPotential line.) This
represents a solvation free energy that can be added to the other terms
in the potential energy term.
Note that the raw "3D-RISM" energy generally needs an additional "correction"
term (such as the UC, universal correction) to give values in good accord
with experiment.
....dac
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Received on Sun Apr 09 2017 - 17:30:02 PDT
