[AMBER] Query regarding 3D-RISM thermodynamic output format

From: Leena Aggarwal <leena.hrc.gmail.com>
Date: Thu, 11 Jul 2019 12:16:08 +0530

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

3D-RISM thermodynamic data key
solute_epot [kcal/mol] Total LJ
 Coulomb Bond Angle Dihedral
  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*

Leena Aggarwal
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Received on Thu Jul 11 2019 - 00:00:02 PDT
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