Thank you very much for your kind help.
Rakesh Srivastava
School of Computational & Integrative Sciences
Jawaharlal Nehru University, New Delhi-110067
India
On Mon, Apr 10, 2017 at 5:56 AM, David Case <david.case.rutgers.edu> wrote:
> 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 Mon Apr 10 2017 - 02:30:02 PDT
