AMBER Archive (2002)

Subject: Charges derivation question!

From: Marco Aurélio Correia Preto (mcpreto_at_fc.up.pt)
Date: Wed Oct 30 2002 - 10:39:24 CST

Dear Amber users:

First of all, let me congratulate you all for the quick assistance that
is given to all the posted question (unlike many other places where we
can wait a life time...).
We are fitting charges to some new peptide residues and we are trying to
keep every thing as cooerent as possible, and beeing so we want to
follow the same procedure (used for the generation of the charges for
the Amber force field). When reading the available bibliography, it is
mentioned that the charges came from QM calculations using 6-31G* basis
set, but I am not sure to what method was used (HF or MP2).

Thanks for your attention

Sincerely

Marco Preto
FCUP-Portugal