Additionally, none of the examples inserted parenthetically are examples of zero point energy, either.
Dr. Robert Molt Jr.
r.molt.chemical.physics.gmail.com
> On Apr 9, 2019, at 7:47 AM, Carlos Simmerling <carlos.simmerling.gmail.com> wrote:
>
> 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 <akshayresearch16.gmail.com>
> wrote:
>
>> 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 - 05:30:03 PDT
