Hi Elisa
Can you clarify what you mean by 'potential on each atom' means?
You can take a snapshot from amber, convert those coordinates to a
format gaussian understand and compute whatever you want with gaussian
itself. Not sure what you mean by the 'potential' here.
adrian
On 7/4/16 10:43 AM, Elisa Pieri wrote:
> Dear all,
>
> I'm taking snapshots of a peptide from an Amber trajectory, I need to
> perform energy calculations on each geometry using Gaussian. In order to
> proceed in my calculations, I need to know the potential on each atom of my
> peptide. How can I get this information?
>
> Elisa
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--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Mon Jul 04 2016 - 09:30:02 PDT
