AMBER Archive (2007)

Subject: Re: AMBER: antechamber question

From: Francesco Pietra (chiendarret_at_yahoo.com)
Date: Sun May 20 2007 - 10:36:28 CDT

Hi David:
That is the answer I hoped to get. Thanks
francesco

--- "David A. Case" <case_at_scripps.edu> wrote:

> On Sun, May 20, 2007, Francesco Pietra wrote:
> >
> > I am no Gaussian user, though my QM suite provides
> ESP
> > RESP and CRESP very reliably at HF-6-31G* level,
> with
> > check of dipole moments for fragment ensemble vs
> the
> > intact whole. That said, would antechamber be
> viable
> > by providing that way the Partial Charges? I would
> > like to become an Amber user if that is possible.
>
> Antechamber works well with RESP charges, no matter
> where they come from. You
> might have to enter some values by hand if you don't
> use Gaussian.
>
> ...hope this helps....dac
>
>
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