AMBER Archive (2000)

Subject: basis set in RESP calculations

From: mireia (mireia_at_klingon.uab.es)
Date: Mon Jul 03 2000 - 10:08:10 CDT

Hello,
I have a question about generating RESP charges for a non-standard
residu,
that is, a substrate of a protein.
I have built a model of the whole protein with the substrate bounded and
solvated with
an sphere of 202 TIP3P Cap waters around the active site.
I have used the parm91.dat force field (Weiner et al.) because I use the
united atom
model for most residues. Otherwise, I use the all atom model for
substrate and other active center residues
that I will represent quantum mechanically later.
I do not know what basis set to use to derive RESP charges compatible
with Weiner et al.
Should I use STO-3G or 6-31G(d) basis set?
thank you in advance,
Mireia Garcia
Unitat de Química Física
Universitat Autònoma de Barcelona
Spain
mireia_at_klingon.uab.es