Subject: ? re WebLab 2.0 partial atomic charges

From: "Hr. Dr. S. Shapiro" <[email-masked]>
Date: Mon, 05 Jan 1998 16:04:36 +0100

Dear Colleagues;

	Does anyone know how the partial atomic charges are calculated using MSI's
WebLab 2.0?  s it the Gasteiger-Marsili procedure, or is some other method
used?  For a given molecule the WebLab 2.0 partial atomic charges  are
quite different from the corresponding AM1 partial atomic charges.
Any relevant literature references are appreciated.

	(My e-letters to MSI on this matter have gone unanswered, so I now bring
this question to the attention of the whole CCL community.)

	Thanks in advance to all responders, and to all CCL members a very happy,
healthy, and successful 1998!

Sincerely,

S. Shapiro
[email-masked]