From rassolov@chem.nwu.edu Wed Apr 29 10:27:45 1998 Received: from mercury.chem.nwu.edu for rassolov@chem.nwu.edu by www.ccl.net (8.8.3/950822.1) id KAA12783; Wed, 29 Apr 1998 10:26:13 -0400 (EDT) Received: from b.theory.nwu.edu (b.theory.nwu.edu [129.105.55.21]) by mercury.chem.nwu.edu (8.8.5/8.8.5) with SMTP id JAA02186 for ; Wed, 29 Apr 1998 09:26:34 -0500 (CDT) Received: from localhost by b.theory.nwu.edu (950413.SGI.8.6.12) id JAA17517; Wed, 29 Apr 1998 09:26:14 -0500 Date: Wed, 29 Apr 1998 09:26:14 -0500 (CDT) From: Vitaly Rassolov X-Sender: rassolov@b.theory.nwu.edu To: chemistry@www.ccl.net Subject: UHF atomic correlation energy Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCl, Does anyone know where to find estimates of atomic correlation energy defined with respect to the UHF energy (E(corr)=E(exact)-E(uhf))? Most people seem to refer to Veillard & Clementi (JCP 49, 2415 (1968)), where correlation energy is estimated with respect to the ROHF energy. Vitaly Rassolov Northwestern University rassolov@chem.nwu.edu From bruno@antas.agraria.uniss.it Wed Apr 29 11:21:46 1998 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id JAA12519; Wed, 29 Apr 1998 09:43:08 -0400 (EDT) Received: from frodo.agraria.uniss.it (frodo.agraria.uniss.it [193.205.10.80]) by ssmain.uniss.it with SMTP (8.8.8/8.8.8) id PAA11523 for ; Wed, 29 Apr 1998 15:43:10 +0200 (METDST) Message-ID: <34A11F61.429A@antas.agraria.uniss.it> Date: Wed, 24 Dec 1997 15:42:41 +0100 From: bruno manunza X-Mailer: Mozilla 3.01Gold (Win95; I) MIME-Version: 1.0 To: CCL mailing list Subject: Convergent Lattice Sum for Lennard-Jones terms References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I've heard about the use of convergent lattice sum for Lennard Jones terms in MD computations. This should have been done by Willians some decade ago. As far as I know, I don't remember MD simulations involving the use of such technique, as well as I do not know of any largely used MD software which implements it. Probably this is due to the peculiar short range nature of the LJ interactions which make this correction less important than the use of ewald sums for coulombic forces. Am I wrong? Do anyone has some considerations at this regard or can suggest some readings on this subject? Thanks a lot Bruno -- Dr Bruno Manunza DISAABA Univ. of Sassari V.le Italia 39 07100 Sassari ITALY phone 39 79 229215 fax 39 79 229276 e_mail bruno@antas.agraria.uniss.it http://antas.agraria.uniss.it From jhlin@iff002.iff.kfa-juelich.de Wed Apr 29 14:27:46 1998 Received: from fz-juelich.de for jhlin@iff002.iff.kfa-juelich.de by www.ccl.net (8.8.3/950822.1) id NAA13897; Wed, 29 Apr 1998 13:34:08 -0400 (EDT) Received: from iff002 by fz-juelich.de (5.65v3.2/DEC-AXP) id AA16612; Wed, 29 Apr 1998 19:33:55 +0200 Received: by iff002; id AA11713; Wed, 29 Apr 1998 19:33:54 +0200 From: "J.Lin" Message-Id: <9804291733.AA11713@iff002> Subject: Polymer Data Bank? To: chemistry@www.ccl.net Date: Wed, 29 Apr 1998 19:33:54 +0200 (MET DST) Return-Receipt-To: j.lin@fz-juelich.de X-Mailer: ELM [version 2.4ME+ PL39 (25)] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear CCLers, Could anyone be so nice to tell me where to find the structure informations (say, atomic coordinates) for polymers? Maybe there is one "Polymer Data Bank" like Brookhaven Databank somewhere. By the way, specificlly I'm seeking for the experimental structure of polycarbonate, if such a Data Bank doesn't exist, could anyone also tell me where to find the atomic coordinates of it? With my best wishes, Jung-hsin Lin From heather@tripos.com Tue Apr 28 11:27:35 1998 Received: from gatekeeper.tripos.com for heather@tripos.com by www.ccl.net (8.8.3/950822.1) id KAA04738; Tue, 28 Apr 1998 10:58:46 -0400 (EDT) Received: (from uucp@localhost) by gatekeeper.tripos.com (SMI-8.6/8.6.12) id JAA15313 for <@firewall.tripos.com:chemistry@www.ccl.net>; Tue, 28 Apr 1998 09:56:57 -0500 Received: from elara.tripos.com(192.160.145.60) by gatekeeper.tripos.com via smap (4.0a) id xma015265; Tue, 28 Apr 98 09:56:07 -0500 Received: from tripos.com by elara via ESMTP (951211.SGI.8.6.12.PATCH1502/951211.SGI.AUTO) for id JAA14741; Tue, 28 Apr 1998 09:56:50 -0500 Message-ID: <3545EB74.AA6C43D1@tripos.com> Date: Tue, 28 Apr 1998 09:45:09 -0500 From: Heather Hunter Subject: 1998 Tripos National User Meeting, May 18 & 19 Organization: Tripos, Inc. It is not too late to mail your registration form... The 1998 Tripos National User Meeting will be held at the Somerset Marriott Hotel in Somerset, New Jersey on May 18th & 19th. This is a meeting for Tripos users, all of the featured research will be made by users, break out sessions chaired by users, and most important, closed session comments to address future direction, again run by users. To make your reservation call Heather Hunter at (314) 647-1099 or visit our web site at www.tripos.com We would also like local users from the New Jersey area to also complete a reservation form, so we can estimate attendance for breakfasts, lunches etc. We look forward to seeing you there! Heather Heather Hunter Product Marketing Specialist Tripos Inc. 1699 South Hanley Road, St. Louis. MO 63144 (314) 647-1099 Phone (314) 647-9241 Fax heather@tripos.com