AMBER Archive (2004)

Subject: Re: AMBER: R.E.D.

From: FyD (fyd_at_u-picardie.fr)
Date: Tue Feb 24 2004 - 10:16:57 CST

Dear Shau,

> Could you send me the reprint later?

OK

> > > Just wonder if there is any publication out about MEP calculations
> used in R.E.D.

It is true that few information for molecular re-reorientation (and the
corresponding MEP calculation) is available in the RED manual (it will be
available in the paper). However, you can still use RED without molecular
re-orientation i.e. keeping the orientation selected by the ab-initio software
(see section -V- in the RED manual). This is the way people used to derive RESP
charges before RED (simply do not provide molecular re-reorientation
'information': you will simply get a warning from RED and that's it...)

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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