Re: [AMBER] Question of AM1-BCC

From: Gerald Monard <>
Date: Wed, 21 Jan 2015 09:18:17 +0100


Did you correctly define the total charge of the ligand? (-nc option
from antechamber)
 From the description of your molecule, it seems that they could be some
mesomeric forms with the adjacent nitrogen. What about the charge of thi
second nitrogen and of the carbon atom that is supposedly doubled bonded
to the first nitrogen? (carbocation?)


On 01/21/2015 04:46 AM, asdda asa wrote:
> I am performing the parameterization of a ligand using AM1-BCC. The ligand
> contain nitrogen atom which was doubly bound to one carbon atom, singly
> bound to other nitrogen atom, and singly bound to other carbon atom, so the
> nitrogen atom has 4 valence. I noticed that the partial charge of the
> nitrogen atom was -0.013400. Is this partial charge common, I supposed
> previously that the charge for the nitrogen atom was about +1. I would be
> grateful for any comment.
> Best!
> nadaafiva
> _______________________________________________
> AMBER mailing list

  Prof. Gerald MONARD
  SRSMC, Université de Lorraine, CNRS
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Received on Wed Jan 21 2015 - 00:30:03 PST
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