From ep7 |-at-| dent.okayama-u.ac.jp Sun Aug 9 21:16:20 1998 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id VAA07763 Sun, 9 Aug 1998 21:16:18 -0400 (EDT) Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.8.8/3.6W) with SMTP id KAA21505 for ; Mon, 10 Aug 1998 10:17:36 +0900 (JST) Message-Id: <199808100117.KAA21505 %-% at %-% deews1.dent.okayama-u.ac.jp> Date: Mon, 10 Aug 1998 10:35:21 +0900 To: CHEMISTRY |-at-| www.ccl.net From: ep7 # - at - # dent.okayama-u.ac.jp (=?ISO-2022-JP?B?GyRCQDVCPBsoQg==?=) Subject: CCL:Summary:CHELP,CHELPG, and MERZ-Kollman MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: Thank you for your replay: Comments: Authenticated sender is From: "Andrey Bliznyuk" Organization: anu To: ep7- at -dent.okayama-u.ac.jp 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