I'm not quite clear what you're wanting. I can think of 2 things:
1. The ESP from each non-QM atom in the system on the QM atoms so you can
provide that as input to Gaussian?
If this is the case, you can just add point-charges to the Gaussian input
file directly that correspond to each atom outside the QM region instead
and Gaussian will do that for you.
2. The ESP on each atom from the combined QM/MM Hamiltonian?
I think you can just use the Gaussian cube file that you can generate from
the QM calculation to compute this directly from the resulting
wavefunction/electron density. (I did it a long time ago, and can't
remember all of the details).
HTH,
Jason
On Tue, Jul 5, 2016 at 12:20 PM, Elisa Pieri <elisa.pieri90.gmail.com>
wrote:
> 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
> >
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
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Received on Tue Jul 05 2016 - 11:30:02 PDT
