On Mon, Apr 9, 2012 at 11:57 AM, jun kit <klorin2002.yahoo.co.uk> wrote:
> Dear Amber Dev,
>
>
> If I have already specified the charge of a ligand at gaussian input
> script (e.g. +1), when I used the log file for the resp fitting at
> antechamber, do I still need to specify the charge (e.g nc +1）?
>
Probably not but it's very easy to try yourself -- try specifying the
charge and not specifying the charge -- do you get different results?
Specifying the charge will *never* hurt, so what is the point not to, short
of saving a couple key-strokes?
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Apr 09 2012 - 10:00:05 PDT
