AMBER Archive (2004)

Subject: Re: AMBER: reproduction of RESP charges for Gly

From: FyD (fyd_at_u-picardie.fr)
Date: Tue May 04 2004 - 15:48:43 CDT

Quoting Bill Ross <ross_at_cgl.ucsf.edu>:

> > > They used two Gly conformations for RESP
> > > charge-fitting in reference. What does this mean?

ups, sorry... I did not read carefully this part of your email... If different
conformations are used, this makes the problem even more complex because
different orientations can be selected for different conformations... (With
R.E.D. version 2.0, this will be automatically handled...)

> > Best to read the papers involved.

> ... my understanding of which is that charges were fitted
> on ESP's derived from 2 representative conformations to
> make them more general.

See Reynolds et al. JACS 1992 114 9075.

Now what are the charge differences you observed ? If they are above 0.1, the
problem could come from the RESP inputs themself...

Regards, Francois

F.-Y. Dupradeau
 --
The Scripps Research Institute, San Diego, CA
Faculte de Pharmacie, UPJV, Amiens, France
 --
http://www.u-picardie.fr/labo/lbpd/fyd.htm
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