Dear Amber community,
I have been working on dihedral parameters development using paramfit.
I have a simple question.
In developing AMBER dihedral parameters the following EQ is used.
Edihedral = EQM - EVDW-ELE(MM) = (PK/IDIVF) * (1 + cos(PN*phi – PHASE))
here
Edihedral = EQM - EVDW-ELE(MM)
I was wondering when running paramfit with -q quantum_A.dat
what kind of QM energies I need to use in
quantum_A.dat, Edihedral or EQM ?
thanks in advance,
best
Cenk Andac
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Received on Tue Sep 06 2022 - 08:30:02 PDT
