Hello Leena, That is the total solvation free energy term which would be
the same as the "rism_excessChemicalPotential" term present in the next
line in your output file.
Rakesh Srivastava
Research Fellow
School of Computational & Integrative Sciences
Jawaharlal Nehru University, New Delhi-110067
India
On Thu, Jul 11, 2019 at 12:17 PM Leena Aggarwal <leena.hrc.gmail.com> wrote:
> Dear Amber Users
> I have run 3D-RISM calculations using rism3d.snglpnt for a protein
> conformation. This is the data that I am getting for potential energy or
> internal energy of protein. The component wise solute_epot is also given. I
> do not understand the last component, i.e, *3D-RISM after Restraints
> component*. What does this last component of solute potential energy
> resemble?
>
> 3D-RISM thermodynamic data key
> solute_epot [kcal/mol] Total LJ
> Coulomb Bond Angle Dihedral
> H-Bond
> LJ-14 Coulomb-14 Restraints *3D-RISM*
> solute_epot -1.12520652E+002 -1.78035462E+002 -2.87470350E+003
> 1.29215617E+002 2.96104703E+002 3.69835899E+002 0.00000000E+000
> 1.66082678E+002 2.21495649E+003 0.00000000E+000* -2.35977075E+002*
>
> From
> Leena Aggarwal
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jul 11 2019 - 00:00:02 PDT
