Yes, sorry, I took it for granted. I'm talking about electrostatic
potential!
Elisa
Il 04/lug/2016 18:23, "Adrian Roitberg" <roitberg.ufl.edu> ha scritto:
> 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
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
> --
> 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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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Tue Jul 05 2016 - 09:30:03 PDT
