From chemistry-request@server.ccl.net Wed Mar 20 05:07:47 2002 Received: from relay.uni-heidelberg.de ([129.206.100.212]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2KA7Yp09418 for ; Wed, 20 Mar 2002 05:07:36 -0500 Received: from ix.urz.uni-heidelberg.de (mail.urz.uni-heidelberg.de [129.206.119.234]) by relay.uni-heidelberg.de (8.12.1/8.12.1) with ESMTP id g2KA7FmB020672 for ; Wed, 20 Mar 2002 11:07:15 +0100 (MET) Received: from aixserv0.urz.uni-heidelberg.de (ft7@aixserv0.urz.uni-heidelberg.de [129.206.119.60]) by ix.urz.uni-heidelberg.de (8.8.8/8.8.8) with ESMTP id LAA29844 for ; Wed, 20 Mar 2002 11:07:14 +0100 Received: (from ft7@localhost) by aixserv0.urz.uni-heidelberg.de (AIX4.3/8.9.3/8.9.3) id LAA98842; Wed, 20 Mar 2002 11:07:13 +0100 Date: Wed, 20 Mar 2002 11:07:13 +0100 (CET) From: Rainer Remenyi X-Sender: ft7@aixserv0.urz.uni-heidelberg.de To: chemistry@ccl.net Subject: CCL:TD-DFT, G98 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id g2KA7lp09421 Dear all, I have got a question about TD-DFT output in G98. What do the numbers below ?Spin exactly mean and how can one extract an assignment for the transitions from a TD-DFT calculation in G98. Output example from TD-DFT: CIS wavefunction symmetry could not be determined. Excited State 5: ?Spin -?Sym 2.2048 eV 562.34 nm f=0.0225 65B -> 75B 0.13525 68B -> 75B 0.22273 69B -> 75B -0.51298 70B -> 75B 0.17038 71B -> 75B 0.53289 72B -> 75B -0.41843 73B -> 75B -0.23022 74B -> 75B 0.23340 I will summarize the answers. Best regards, Dr. Rainer Remenyi Universität Heidelberg Anorg.Chem. Inst. 69126 Heidelberg Germany From chemistry-request@server.ccl.net Wed Mar 20 07:53:26 2002 Received: from ccusv8.unical.it ([160.97.7.8]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2KCrNp11874 for ; Wed, 20 Mar 2002 07:53:23 -0500 Received: from barbieritp.dicem.unical.it ([160.97.48.60]) by ccusv8.unical.it (8.11.2/8.11.2) with SMTP id g2KCgY604685 for ; Wed, 20 Mar 2002 13:42:35 +0100 X-RAV-AntiVirus: This e-mail has been scanned for viruses on host: ccusv8.unical.it Reply-To: From: "deluca" To: "Ccllist" Subject: help..... (we are crystallized !!!!!!) Date: Wed, 20 Mar 2002 13:55:27 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Importance: Normal Dear Sirs, we are looking for crystallographic parameters (e.g. bond and dihedral angles for poly-alpha-pinene (2/3 units). Furthermore we would like to know if it is available a free software (for windows)to visualize and manipulate the crystallographic structures of Zeolites.We have 'Molden' but for zeolites does not well work, probably due to their big structures. Thank you in advances. GDL & AF From chemistry-request@server.ccl.net Wed Mar 20 14:28:14 2002 Received: from smtp.csc.fi ([193.166.0.99]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2KJSDp20961 for ; Wed, 20 Mar 2002 14:28:14 -0500 Received: from ISOSIRRI (rhols63.adsl.netsonic.fi [194.29.198.63]) by smtp.csc.fi (8.9.3/8.9.3/CSC) with ESMTP id VAA07551 for ; Wed, 20 Mar 2002 21:28:02 +0200 From: "Leif Laaksonen" To: Subject: CCL:trajectory file conversion and CHARMm/CHARMM float differences Date: Wed, 20 Mar 2002 21:27:23 +0200 Message-ID: <001001c1d045$45209a90$ba1c7b0a@ISOSIRRI> MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="----=_NextPart_000_0011_01C1D056.08A96A90" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.3416 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 Importance: Normal This is a multi-part message in MIME format. ------=_NextPart_000_0011_01C1D056.08A96A90 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hi, Rick Venable told that "the academic CHARMM switched to REAL*8 several years ago", which I did not know. Is there any information in any of the CHARMM/CHARMm headers that a certain trajectory uses REAL*4 or REAL*8 floats? Regards, -leif laaksonen ------=_NextPart_000_0011_01C1D056.08A96A90 Content-Type: text/x-vcard; name="Leif Laaksonen.vcf" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="Leif Laaksonen.vcf" BEGIN:VCARD VERSION:2.1 N:Laaksonen;Leif FN:Leif Laaksonen ORG:Center for Scientific Computing;CSC New Technologies TITLE:New Technologies Group Manager NOTE;ENCODING=QUOTED-PRINTABLE:My personal Web page: http://www.csc.fi/~laaksone/=0D=0A=0D=0AMy personal fa= x: +44-870-831-8909=0D=0A=0D=0A=0D=0A TEL;WORK;VOICE:+358 9 457 2378 TEL;CELL;VOICE:+358500425203 TEL;WORK;FAX:+358 9 457 2302 TEL;HOME;FAX:+44 870 831 8909 ADR;WORK;ENCODING=QUOTED-PRINTABLE:;;Tekniikantie 15 a D=0D=0AP.O.Box 405;Espoo;;FIN-02101;Finland LABEL;WORK;ENCODING=QUOTED-PRINTABLE:Tekniikantie 15 a D=0D=0AP.O.Box 405=0D=0AEspoo FIN-02101=0D=0AFinland URL:http://laaksonen.csc.fi/ URL:http://www.csc.fi/ EMAIL;PREF;INTERNET:Leif.Laaksonen@csc.fi EMAIL;INTERNET:Leif.Laaksonen@iki.fi EMAIL;INTERNET:laaksone@csc.fi REV:20010502T202010Z END:VCARD ------=_NextPart_000_0011_01C1D056.08A96A90-- From chemistry-request@server.ccl.net Wed Mar 20 13:10:44 2002 Received: from mx.seanet.com ([199.181.164.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2KIAhp19999 for ; Wed, 20 Mar 2002 13:10:44 -0500 Received: from Debug (ssl.seanet.com [199.181.164.13]) by mx.seanet.com (8.11.6/8.11.6) with SMTP id g2KIAZ817769; Wed, 20 Mar 2002 10:10:35 -0800 (PST) Message-Id: <200203201810.g2KIAZ817769@mx.seanet.com> To: , From: Mark Thompson Subject: Re: CCL:help..... (we are crystallized !!!!!!) Date: Wed, 20 Mar 2002 10:10:35 US/Pacific X-Mailer: Endymion MailMan Professional Edition v3.0.35 ArgusLab will allow you to display and edit such structures as long as you have the xyz coords in some format that ArgusLab can recognize: pdb, xyz, MOL, gaussian checkpoint... (ArgusLab does not support periodic solids and crystal structures with regards to symmetry operations, crystallographic parameters, etc.) I routinely display and manipulate structures containing several thousand atoms on my workstation using ArgusLab; helps to have a nice graphics card for performance. You can obtain ArgusLab at http://www.arguslab.com/ not free, but very inexpensive for academics. We priced it for academics to sell for less than most scientific text books would cost. Cheers, Mark > Dear Sirs, > we are looking for crystallographic parameters (e.g. bond and dihedral > angles for poly-alpha-pinene (2/3 units). > Furthermore we would like to know if it is available a free software (for > windows)to visualize and manipulate the crystallographic structures of > Zeolites.We have 'Molden' but for zeolites does not well work, probably due > to their big structures. > Thank you in advances. > GDL & AF > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > ======================================= Mark Thompson, Ph.D. Planaria Software Seattle, WA http://www.arguslab.com ======================================= From chemistry-request@server.ccl.net Wed Mar 20 22:14:37 2002 Received: from hotmail.com ([64.4.31.229]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2L3Eap30173 for ; Wed, 20 Mar 2002 22:14:36 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Wed, 20 Mar 2002 19:14:25 -0800 Received: from 138.23.157.174 by pv1fd.pav1.hotmail.msn.com with HTTP; Thu, 21 Mar 2002 03:14:25 GMT X-Originating-IP: [138.23.157.174] From: "Mathew Mizwicki" To: chemistry@ccl.net Subject: coloring single atoms using spartan pro (windows 98) Date: Wed, 20 Mar 2002 19:14:25 -0800 Mime-Version: 1.0 Content-Type: text/html Message-ID: X-OriginalArrivalTime: 21 Mar 2002 03:14:25.0413 (UTC) FILETIME=[81278350:01C1D086]
To whom it my concern,
 
I was wondering if anyone knew, if possible, how to color individual atoms different colors using PC spartan pro (windows 98).  Thank you for your time, Matt Mizwicki

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