From chemistry-request@server.ccl.net Sun Nov 4 08:18:39 2001 Received: from server.mldnet.com (root@[212.56.192.20]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fA4DIaB16148 for ; Sun, 4 Nov 2001 08:18:37 -0500 Received: from ppp-212.56.193.121.mldnet.com (ppp-212.56.193.121.mldnet.com [212.56.193.121]) by server.mldnet.com (8.9.3/8.9.3) with ESMTP id PAA06536; Sun, 4 Nov 2001 15:21:40 +0200 Date: Sun, 4 Nov 2001 15:26:43 +0200 From: Mike Peleah X-Mailer: The Bat! (v1.53d) Reply-To: Mike Peleah X-Priority: 3 (Normal) Message-ID: <4218540498.20011104152643@yahoo.com> To: chemistry@ccl.net, Gamess-L@gl.ciw.edu, rcl@isf.chem.ac.ru Subject: forced spin population of orbitals MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear chemistry, Is there any way for force spin population of orbitals in GAMESS like it was described in the following papers for iEHM? V.I.Hleskov. Using method of force spin population of d-orbitals for elimination of oscilations during charge self-consistence procedure // Zhurnal Strukturnoi Khimii. 1986. Vol.27. No.4. pp.172-173 [in Russian] B.N.Burikin, V.I.Hleskov, R.E.Garibov. Quantum-chemical investigation of particularities of electronic structure and interpretation of Mosbauer spectra parameters of complex of anylin with gemin // Teoreticheskaya i Eksperimentalnaya Khimia. 1986. No.5 pp.553-562 [in Russian] B.N.Burikin, V.I.Hleskov, R.E.Garibov. Electronic structure and parameters of Mosbauer spectra of m-okso-bis-tetraphenylporphyrin // Zhurnal Strukturnoi Khimii. 1988. Vol.29. No.3. pp.144-147 [in Russian] Best regards, Mike mailto:MikePeleah@yahoo.com From chemistry-request@server.ccl.net Sun Nov 4 08:18:38 2001 Received: from server.mldnet.com (root@[212.56.192.20]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fA4DIZB16147 for ; Sun, 4 Nov 2001 08:18:36 -0500 Received: from ppp-212.56.193.121.mldnet.com (ppp-212.56.193.121.mldnet.com [212.56.193.121]) by server.mldnet.com (8.9.3/8.9.3) with ESMTP id PAA06532; Sun, 4 Nov 2001 15:21:36 +0200 Date: Sun, 4 Nov 2001 14:36:33 +0200 From: Mike Peleah X-Mailer: The Bat! (v1.53d) Reply-To: Mike Peleah X-Priority: 3 (Normal) Message-ID: <11415530437.20011104143633@yahoo.com> To: chemistry@ccl.net, rcl@isf.chem.ac.ru Subject: spin state of Fe in porphyrins MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear friends, I am looking for a review paper dealing with spin state of Fe in porphyrins. Could anybody point me out such a paper? Best regards, Mike mailto:MikePeleah@yahoo.com From chemistry-request@server.ccl.net Sun Nov 4 13:56:09 2001 Received: from smtp.csc.fi ([193.166.0.99]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fA4Iu8B18654 for ; Sun, 4 Nov 2001 13:56:09 -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 UAA20022; Sun, 4 Nov 2001 20:59:16 +0200 From: "Leif Laaksonen" To: Cc: Subject: Scarecrow computing announces the release of gOpenMol 2.1 Date: Sun, 4 Nov 2001 20:58:57 +0200 Message-ID: <000301c16562$c23f6720$ba1c7b0a@ISOSIRRI> MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="----=_NextPart_000_0004_01C16573.85C83720" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.3311 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 Importance: Normal This is a multi-part message in MIME format. ------=_NextPart_000_0004_01C16573.85C83720 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Scarecrow computing is pleased to announce the release of gOpenMol 2.1. gOpenMol has been extended with new features like: 1) Tools to display a protein secondary structure using the so called cartoon display type. 2) Tools to calculate and display hydrogen bonds. 3) Extended filter program to display electron density gradients from GaussianXX and PcGamess. 4) General display engine for the display of vector data. 5) Improved usage of Tcl variables for the modification of the gOpenMol program and the post-processing of gOpenMol commands. Scott Anderson has kindly extended his tutorial to include the new features. gOpenMol is available for Win32, Linux (Intel), AIX, IRIX and OSF1. The gOpenMol home page address is: http://www.csc.fi/~laaksone/gopenmol/. Regards, -leif laaksonen ------=_NextPart_000_0004_01C16573.85C83720 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_0004_01C16573.85C83720-- From chemistry-request@server.ccl.net Sun Nov 4 17:11:07 2001 Received: from ks.uiuc.edu ([130.126.120.73]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fA4MB6B19909 for ; Sun, 4 Nov 2001 17:11:07 -0500 Received: from geneseo.ks.uiuc.edu (geneseo.ks.uiuc.edu [130.126.120.127]) by ks.uiuc.edu (8.11.2/8.11.2) with ESMTP id fA4MEFa20565; Sun, 4 Nov 2001 16:14:15 -0600 (CST) Received: (from johns@localhost) by geneseo.ks.uiuc.edu (8.9.3+Sun/8.9.1) id QAA15798; Sun, 4 Nov 2001 16:14:14 -0600 (CST) Date: Sun, 4 Nov 2001 16:14:14 -0600 From: John Stone To: chemistry@ccl.net Cc: jmv@ks.uiuc.edu Subject: Announce: JMV 0.71 (pre-release) Java Molecular Viewer Message-ID: <20011104161411.B15764@geneseo.ks.uiuc.edu> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.3.19i Dear CCL, We have just made a pre-release version of our new Java/Java3D-based molecule viewer available for public download and testing. JMV uses Java3D for hardware accelerated rendering. We are interested in feedback > from the user community so we can improve the software before the first "1.0" release. Please send comments and feedback to: jmv@ks.uiuc.edu Thanks!! John Stone jmv@ks.uiuc.edu JMV 0.71 Announcement http://www.ks.uiuc.edu/Development/jmv/ ------------------------------------------------------------------------ The Theoretical Biophysics group at the Beckman Institute For Advanced Science and Technology, the University of Illinois (U-C), is proud to announce the public release of JMV 0.71. JMV is a molecule viewer program/component written in Java and Java3D. JMV is designed to be an easy-to-use, platform neutral, molecular visualization tool, which can be used standalone or integrated into a larger program. JMV provides several molecular representations, multiple coloring styles, lighting controls, and stereoscopic rendering capabilities. JMV loads PDB files over the web, from the RCSB protein databank, from BioCoRE filesystems, and from local filesystems. The JMV interface can be customized by users, and can be disabled for web-based presentations of molecules to save browser space. Pre-built JMV applets, the full JMV source code, examples, and documentation are available free of charge from the JMV home page: http://www.ks.uiuc.edu/Development/jmv/ JMV development is supported by the NIH National Center for Research Resources. For Further Information ----------------------- Please visit the JMV web site for more information: http://www.ks.uiuc.edu/Development/jmv/ JMV can be used to visualize structures within our BioCoRE collaborative research environment: http://www.ks.uiuc.edu/Research/biocore/ JMV is based on technologies originally developed in our flagship molecular visualization and analysis tool VMD: http://www.ks.uiuc.edu/Research/vmd/ For problems, questions, or suggestions, send e-mail to 'jmv@ks.uiuc.edu'. JMV Development Team Theoretical Biophysics Group University of Illinois and Beckman Institute 405 N. Matthews Urbana, IL 61801 TB Group: http://www.ks.uiuc.edu/ JMV: http://www.ks.uiuc.edu/Development/jmv/ -- NIH Resource for Macromolecular Modeling and Bioinformatics Beckman Institute for Advanced Science and Technology University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801 Email: johns@ks.uiuc.edu Phone: 217-244-3349 WWW: http://www.ks.uiuc.edu/~johns/ Fax: 217-244-6078