Re: [AMBER] Calculate zero point energy for a protein (no ligand) system

From: Carlos Simmerling <>
Date: Tue, 9 Apr 2019 07:47:57 -0400

Zero point energies don't have any meaning in molecular mechanics. The zero
is arbitrary. Only energy differences should be interpreted (relative
energies of different conformations, or of bound and unbound states).

On Tue, Apr 9, 2019, 7:43 AM Akshay Prabhakant <>

> Hello everyone,
> I have a protein system, and would like to calculate its zero point
> energies(bond energy, vdw energy, electrostatic-interaction energy etc.). I
> have gone throigh the "mmpbsa" method, but dont seem to understand how to
> apply it for just a protein system(no ligand involved, just the protein).
> Can somebody tell me a way of going about my task? Thanks in advance.
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Received on Tue Apr 09 2019 - 05:00:02 PDT
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