From tomic@olimp.irb.hr Tue May 17 06:55:04 1994 Received: from olimp.irb.hr for tomic@olimp.irb.hr by www.ccl.net (8.6.4/930601.1506) id GAA16655; Tue, 17 May 1994 06:49:15 -0400 From: Received: by olimp.irb.hr (MX V3.2) id 11504; Tue, 17 May 1994 12:48:58 EDT Date: Tue, 17 May 1994 12:48:56 EDT To: CHEMISTRY@ccl.net Message-ID: <0097E90B.90A34400.11504@olimp.irb.hr> Subject: to bulliten board My name is Sanja Tomic and I am research assistant on Rudjer Boskovic Inst., Zagreb, Croatia. I am using program GAMESS for ab initio calc. I am working with biologically important molecules, and I would like to determine the partial atomic charges using program CHELP. I would like to know if it is compatible with GAMESS and how I can get it. Regards Sanja From JKONG@ac.dal.ca Mon May 16 14:57:03 1994 Received: from SYSWRK.UCIS.DAL.CA for JKONG@ac.dal.ca by www.ccl.net (8.6.4/930601.1506) id OAA10328; Mon, 16 May 1994 14:41:22 -0400 Received: from AC.Dal.Ca by SYSWRK.UCIS.DAL.CA (PMDF V4.2-14 #2545) id <01HCEULGPTFK001ITH@SYSWRK.UCIS.DAL.CA>; Mon, 16 May 1994 15:40:55 -0400 Received: from AC.DAL.CA by AC.DAL.CA (PMDF V4.2-14 #2545) id <01HCEUH9QPOW006HZZ@AC.DAL.CA>; Mon, 16 May 1994 15:40:43 -0300 Date: Mon, 16 May 1994 15:40:43 -0300 From: JING KONG Subject: Looking for something a little bit different To: chemistry@ccl.net Message-id: <01HCEUH9T4HU006HZZ@AC.DAL.CA> X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: LOOKING FOR SOMETHING A LITTLE BIT DIFFERENT MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear netters, Does anyone know such a conformation search procedure that optimizes h-bonding and stack effects in torsion angle space before including vdW forces between individual atoms? I thought that multiple minima problem was largely due to small but many interatomic vdW interactions and one might be able to get rid of that problem with such procedure. I notice that P.M.Dean's group did some work on search of h-bond sites on proteins. The self-consistant electric field (SCEF) method minimizes elestrostatic energy before including anything else. any other methods closely related? Thank you very much in advance! BTW, I did not get much reply to my DFT qeustion. I widen the question a little bit: any refernces of DFT studies on excited states? ( Or impossible? I thought it was possible, but maybe not spin-pure.) Jing Kong Dalhousie jkong@ac.dal.ca From CCCC94@QUCDN.QUEENSU.CA Tue May 17 15:55:10 1994 Received: from QUCDN.QueensU.CA for CCCC94@QUCDN.QUEENSU.CA by www.ccl.net (8.6.4/930601.1506) id PAA23184; Tue, 17 May 1994 15:18:30 -0400 Message-Id: <199405171918.PAA23184@www.ccl.net> Received: from QUCDN.QUEENSU.CA by QUCDN.QueensU.CA (IBM VM SMTP V2R2) with BSMTP id 1684; Tue, 17 May 94 15:10:46 EDT Received: from QUCDN.QUEENSU.CA (NJE origin CCCC94@QUCDN) by QUCDN.QUEENSU.CA (LMail V1.1d/1.7f) with RFC822 id 4694; Tue, 17 May 1994 15:10:46 -0400 Date: Tue, 17 May 1994 15:04 EDT From: CCCC94@QUCDN.QueensU.CA To: chemistry@ccl.net Subject: DEC Demo at 2nd CCCC Note to all those interested.... Digital will have an Alpha PC, an Alpha workstation and a 2100 Server at their booth. Those who would like to 'test drive' some programs etc should bring the programs on 4mm DAT tapes although there is a 3.5" diskette drive on the Alpha PC. Windows/NT will be available on the PC and server while OSF will be on the workstation. Take care... see you on Saturday! Ken Edgecombe From smb@smb.chem.niu.edu Tue May 17 16:55:12 1994 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.6.4/930601.1506) id QAA24191; Tue, 17 May 1994 16:30:07 -0400 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA21992 (5.67a/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@ccl.net>); Tue, 17 May 1994 15:30:05 -0500 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@ccl.net) id AA10908; Tue, 17 May 94 15:03:17 -0500 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@ccl.net) id AA00956; Tue, 17 May 94 15:03:16 -0500 Date: Tue, 17 May 94 15:03:16 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9405172003.AA00956@smb.chem.niu.edu> To: CHEMISTRY@ccl.net Subject: Prelimary announcment of ELECTRONIC COMPUTATIONAL CHEMISTRY CONFERENCE PRE-ANNOUNCEMENT FOR THE FIRST COMPUTATIONAL CHEMISTRY ELECTRONIC CONFERENCE As part of a project to explore the use of the Internet for distribtuing chemical information, sponsored by the Henry and Camille Dreyfus Foundation, we wish to announce the first Computational Chemistry Electronic Conference. This is just a preliminary announcement to get people thinking of the possibilities of an electronic conference and inspire them to contribute and participate. The full announcement will appear in June, 1994, with abstracts due Sep 30, 1994. The Conference will take place during the first two weeks of November 1994. The conference will feature papers in any area of computational chemistry. This includes electronic structure, conformational analysis, QSAR, drug design, molecular dynamics, and molecular mechanics, but is not limited to this small list. A critical feature will be the ability of all registrants to view the papers, including text and graphics. To facilitate this process, the conference will be run using the World Wide Web (WWW) and the Mosiac viewer. The WWW is a hypertext-based file retrieval system. It operates using the HTML (hypertext markup language protocol) to format text and allow for imbedded graphics. More details on preparing HTML papers and providing for their universal access will be in the full announcement. To encourage participation, we suggest that everyone who is not familiar with WWW obtain the Mosaic viewer. Mosaic was developed at the NCSA in Urbana. It can be obtained from the NCSA by anonymous ftp to ftp.ncsa.uiuc.edu and looking in the Web directory. However, getting into the NCSA ftp site has become difficult, so we have the Mosaic program available for many computer systems (Unix boxes including SGI, Sun, DEC, and IBM), Macintosh, and Windows) on our anonymous ftp site at hackberry.chem.niu.edu and look in the /pub/Mosaic directory. You will notice that there are some other utilities available besides Mosaic. These include viewers for examining graphics and movies. Mosaic will launch these programs as needed to view graphics and movies. One other note is that most of these codes have been compressed. The unix codes have been compressed with gzip, which is available in the /pub/Mosaic/Unix/utilities directory. The Mac versions have been binhexed and stuffed using Stuff-it. The Windows versions have been compressed by pkzip which is also onsite. We encourage you to test out the great power and ease of use of Mosaic and the WWW, and then to participate in the conference this November. More information will be forthcoming! Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 smb@smb.chem.niu.edu From news@nntp-server.caltech.edu Tue May 17 18:55:12 1994 Received: from piccolo.cco.caltech.edu for news@nntp-server.caltech.edu by www.ccl.net (8.6.4/930601.1506) id SAA25197; Tue, 17 May 1994 18:53:42 -0400 Received: from gap.cco.caltech.edu by piccolo.cco.caltech.edu with ESMTP (8.6.7/DEI:4.41) id PAA15031; Tue, 17 May 1994 15:53:38 -0700 Received: by gap.cco.caltech.edu (8.6.7/DEI:4.41) id PAA22499; Tue, 17 May 1994 15:53:33 -0700 To: mlist-chemistry@nntp-server.caltech.edu Path: jinsong From: jinsong@cco.caltech.edu (Jinsong Hu) Newsgroups: mlist.chemistry Subject: HgTe surface study Date: 17 May 1994 22:53:31 GMT Organization: California Institute of Technology, Pasadena Lines: 14 Message-ID: <2rbhtb$lus@gap.cco.caltech.edu> NNTP-Posting-Host: piccolo.cco.caltech.edu Summary: HgTe surface study ab inito software Keywords: HgTe CdTe surface 100 111 211 X-Newsreader: NN version 6.5.0 #12 (NOV) I wonder if anybody knows ab inito software that can study the surface reconstruction of HgTe surface. I usually use Gaussian 92, but it seems that it can't handle periodic boundary condition. Are there any other software? Jinsong Hu 139-74 Caltech, Pasadena, CA 91125 jinsong@cco.caltech.edu From h.rzepa@ic.ac.uk Tue May 17 19:00:02 1994 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.4/930601.1506) id SAA25126; Tue, 17 May 1994 18:32:03 -0400 Received: from sg1.cc.ic.ac.uk by punch.ic.ac.uk with SMTP (PP) id <22401-0@punch.ic.ac.uk>; Tue, 17 May 1994 23:31:14 +0100 Received: from anxa06 by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA23183; Tue, 17 May 94 23:31:31 +0100 Message-Id: <9405172231.AA23183@cscmgb.cc.ic.ac.uk> X-Sender: rzepa@129.31.80.14 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 17 May 1994 22:39:28 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: Re: CCL:Prelimary announcment of ELECTRONIC COMPUTATIONAL CHEMISTRY CONFERENCE > PRE-ANNOUNCEMENT FOR THE FIRST > > COMPUTATIONAL CHEMISTRY > > ELECTRONIC CONFERENCE Might I point out the following URL. This is actually a formal paper submitted to J Chem Soc, Chem Commun by Ben Whitaker (originator of the world's first chemistry www server in late 1992), Mark Winter and myself, discussing in depth the novel features that WWW offers to chemists. I should make it clear that the copyright resides with the RSC, and this is not a formal contribution to the CCEC. I should also make clear that the referees have not yet formally commented on this paper! http://www.ch.ic.ac.uk/rzepa/RSC/CC/4_XXXXX.html (PS We have experienced our SECOND Barracuda disk failure on this server in a month. Expect some down time!) If you want to see how conferences have been organised by this means, take a look at http://www.cern.ch/WWW94/ Is anyone on this mailing actually going to WWW94? I am just wondering whether the chemistry workshop will have anyone other than me attending? Dr Henry Rzepa, Dept. Chemistry, Imperial College, London, SW7 2AY. Tel: +44 71 225 8339. Fax: +44 71 589 3869. E-mail: rzepa@ic.ac.uk http://www.ch.ic.ac.uk/rzepa.html. Sent via MacPPP/MacTCP using Eudora 2.02.