Subject: Babel1.6-Gasteiger charges

From: Csaba Hetenyi <[email-masked]>
Date: Tue, 22 Jan 2002 14:34:44 +0100 (GMT+0100)

Dear CCL members,

There is an option: "-charge" in the Babel file conversion program, which
adds partial atomic charges to eg. pdb files. 
Could you write me the literature reference of this charge calculation? (I
assume, it calculates Gasteiger charges. However, I found, that the
charges calculated by Babel are not the same for the same molecule as the
ones obtained online:
http://www2.chemie.uni-erlangen.de/services/petra/ with the aid of PETRA
program of the Gasteiger-group.)
Thanks.
Best,
Csaba

_______________________________________
Csaba Hetenyi, M.Sc., Ph.D. student
University of Szeged
Dept. of Medical Chemistry 
Addr.:H-6720 Szeged, Dom ter 8, Hungary
Tel.: +36-62545147 or: +36-62545136
Fax.: +36-62545971