Subject: CCL:Summary:CHELP,CHELPG, and MERZ-Kollman

From: [email-masked] (正村)
Date: Mon, 10 Aug 1998 10:35:21 +0900

Dear Sir:

        Thank you for your replay:

Comments: Authenticated sender is <e950830@pophost>
From: "Andrey Bliznyuk" <[email-masked]>
Organization: anu
To: [email-masked]
Date: Tue, 4 Aug 1998 14:31:55 +0010
Content-type: text/plain; charset=US-ASCII
Content-transfer-encoding: 7BIT
Subject: Re: CCL:CHELP,CHELPG,MERZ-MOLLMAN
Priority: normal
X-mailer: Pegasus Mail for Win32 (v2.53/R1)
X-UIDL: adbe51fceca501b306741dee70fd07ea

Hi,
>         What is the aim of CHELP,CHELPG and MERZ-KOLLMAN, etc. ?
> 
> (1) The determination of atomic charge for molecules itself ?
> (2) the determination of charge for the electrostatic interaction
> beteen molecules ? 
> (3) others.

The CHELP and others are different methods to find atom centered 
point charges which would reproduce the electrostatic potential of 
the molecule. The difference between these methods is in the 
selection of points where the electrostatic potential is computed. 
The charges thus determined are usually used for the calculations of 
the electrostatic interactions between molecules. 

Andrey