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