Subject: Re: CCL:? re WebLab 2.0 partial atomic charges

From: [email-masked] (Narushi Goto)
Date: Thu, 8 Jan 1998 22:05:15 +0900

Dear Dr. Shapiro,

I am very sorry that we did not reply to you.

My name is Narushi Goto. I am an application scientist of Teijin
Molecular Simulations in Japan.

The partial atomic charges of a given molecules are calculated using
QEq (Charge equilibration method) based on this article.

Rapp$B;
(J A.K., Goddard, W.A., Charge Equilibration for Molecular Dynamics
Simulations, J. Phys. Chem., 95, 3358, 1991

Regards,
        Naru

At 4:04 PM 98.1.5, Hr. Dr. S. Shapiro wrote:
> 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]
>
>
>
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Narushi Goto
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