Subject: Gasteiger-Marsili charge calculations

From: "Dr. Dave Winkler" <[email-masked]>
Date: Mon, 23 Mar 1998 17:17:53 +1000

Dear e-folk

Gasteiger-Marsili methods are widely used for quick charge calculations.
However, the method uses an iterative 'ansatz', as a damping factor.  This
is essentially multiplying each iteration of the calculation by a factor of
2^-n, where n is the number of iterations.  As the final charge calculated
by this method is quite dependent on the choice of this factor, has anyone
seen a justification for this?

Cheers,

Dave

Dr. David A. Winkler                    Email: [email-masked]
Senior Principal Research Scientist     Voice: 61-3-9545-2477
CSIRO Division of Molecular Science	Fax:   61-3-9545-2446
Private Bag 10,Clayton South MDC,       http://www.csiro.au
Clayton 3169, Australia 	        http://www.molsci.csiro.au