AMBER Archive (2005)

Subject: Re: AMBER: Cu++ and RED

From: FyD (fyd_at_u-picardie.fr)
Date: Tue Feb 15 2005 - 12:19:16 CST

> Thanks for the info. I have found out that my problem
> was with assignment of an carbon atom. Changing atom
> type from C to CT for alpha-carbon of an aminoacid
> enabled GAMESS to read +2 charge for the
> AA-derivative-Cu(++) complex.

Difficult to answer without the data. I you agree to send me your data, I would
be very interested to look at what you got...

As I said previously, adding restraints can generate very weird charge values...
The fact that all is done automatically in R.E.D. allows to study this problem
more easily: We will work on this particular problem with the handling of
intra-molecular restraints in R.E.D. III to make the detection of these types
of problems more simple. Regards

  F.-Y. Dupradeau
DMAG EA 3901 & Faculte de Pharmacie, Amiens, France
The Scripps Research Institute, La Jolla, CA, USA
       --
http://www.u-picardie.fr/labo/lbpd/FyD.htm
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