Dear Dr. Dac
Thanks so much for your reply.
Yes, this is the file I was looking for, but I couldn't find where the ionization potentials and electron affinities of the neutral atom and of the positive ion data. I searched in most of the files.
Thanks in advance
Eliac
--- On Wed, 2/23/11, David A. Case <case.biomaps.rutgers.edu> wrote:
> From: David A. Case <case.biomaps.rutgers.edu>
> Subject: Re: [AMBER] Gasteiger parameter
> To: "AMBER Mailing List" <amber.ambermd.org>
> Date: Wednesday, February 23, 2011, 3:18 AM
> On Tue, Feb 22, 2011, Eliac Brown
> wrote:
>
> > I was wondering where can I find " Gasteiger parameter
> file" in antechamber?
>
> $AMBERHOME/dat/antechamber/GASPARM.DAT is probably what you
> are looking for.
>
> ...dac
>
>
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Received on Wed Feb 23 2011 - 11:30:03 PST
