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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Received on Wed May 23 2007 - 06:07:06 PDT
