[AMBER] paramfit and EQM - EVDW-ELE(MM) energy difference

From: Cenk Andac via AMBER <amber.ambermd.org>
Date: Tue, 6 Sep 2022 18:11:40 +0300

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))

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,


Cenk Andac
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Received on Tue Sep 06 2022 - 08:30:02 PDT
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