From chemistry-request@ccl.net Thu Aug 19 07:49:38 2004 Received: from mserv.itpa.lt (mserv.itpa.lt [193.219.53.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7JCna3C029190 for ; Thu, 19 Aug 2004 07:49:37 -0500 Received: from mserv.itpa.lt (localhost [127.0.0.1]) by mserv.itpa.lt (8.12.11/8.12.11) with ESMTP id i7JCvmWY074202; Thu, 19 Aug 2004 15:57:58 +0300 (EEST) (envelope-from tamulis$at$mserv.itpa.lt) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.12.11/8.12.11/Submit) with ESMTP id i7JCvmk9074199; Thu, 19 Aug 2004 15:57:48 +0300 (EEST) (envelope-from tamulis$at$mserv.itpa.lt) Date: Thu, 19 Aug 2004 15:57:48 +0300 (EEST) From: Arvydas Tamulis To: chemistry$at$ccl.net cc: help$at$gaussian.com Subject: Too large Isotropic Fermi Contact Couplings Message-ID: <20040819155656.B73631$at$mserv.itpa.lt> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Colleagues, Would you please to comment why we received too large large Isotropic Fermi Contact Couplings (71.9 MHz and 70.4 MHz) for H atoms in simple neutral radical molecule (Oxygen atom is attached to benzene ring). Calculations were performed by Gaussian03 in the framework of B3LYP EPR-II. Thanking your in advance. With best regards, Arvydas Tamulis From chemistry-request@ccl.net Thu Aug 19 09:56:46 2004 Received: from host51.ipowerweb.com (host51.ipowerweb.com [66.235.195.151]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7JEuid6009094 for >ccl.net>; Thu, 19 Aug 2004 09:56:44 -0500 Received: from h00095b6bb3fd.ne.client2.attbi.com ([24.128.86.210] helo=INSPIRON) by host51.ipowerweb.com with esmtp (Exim 3.36 #1) id 1BxoSx-00077A-00 for chemistry<>ccl.net; Thu, 19 Aug 2004 08:04:35 -0700 From: "info" >axiomdiscovery.com> To: >ccl.net> Subject: Announcement:Molecule Viewer for Windows Explorer Available Date: Thu, 19 Aug 2004 11:04:14 -0400 Message-ID: <005901c485fd$d529e810$0200a8c0@INSPIRON> MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_005A_01C485DC.4E184810" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.6626 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 X-AntiAbuse: This header was added to track abuse, please include it with any abuse report X-AntiAbuse: Primary Hostname - host51.ipowerweb.com X-AntiAbuse: Original Domain - ccl.net X-AntiAbuse: Originator/Caller UID/GID - [0 0] / [0 0] X-AntiAbuse: Sender Address Domain - axiomdiscovery.com X-Spam-Status: No, hits=6.6 required=7.5 tests=COMBINED_FROM,HTML_30_40, HTML_MESSAGE,L_TITLE_MESSAGE,RCVD_IN_DYNABLOCK,RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_005A_01C485DC.4E184810 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit Axiom Discovery is pleased to announce the release of Molecule Viewer as a free software download. Molecule Viewer is a Microsoft Windows application that works in a similar way to the Windows Picture and Fax Viewer that is part of the Windows operating system. Molecule Viewer allows users to view molecular structures stored in a wide variety of file formats including Brookhaven PDB, Alchemy, MDL, Gaussian, MOPAC, etc by simply right-clicking on the file in Windows Explorer and selecting the "Preview" command. Features include: - view structures in traditional renderings such as ball and stick - view proteins as ribbons, cartoons, barrels and tubes - view solvent accessible surfaces - view molecular orbitals and iso-density surfaces saved in Axiom Discovery workspace files - animation of normal modes - supports many common file formats include PDB - print images direct to a printer - full control over how the image is rendered including background colors and gradients, projection, anti-aliasing, etc. For further details and instructions to download the software please visit our web site at www.axiomdiscovery.com ------=_NextPart_000_005A_01C485DC.4E184810 Content-Type: text/html; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable Message
Axiom Discovery = is pleased to=20 announce the release of Molecule Viewer as a free software=20 download.
 
Molecule Viewer is=20 a Microsoft Windows application that works in a similar way to the = Windows=20 Picture and Fax Viewer that is part of the Windows operating=20 system.
 
Molecule Viewer allows users to view molecular = structures=20 stored in a wide variety of file formats including Brookhaven PDB, = Alchemy, MDL,=20 Gaussian, MOPAC, etc by simply right-clicking on the file in Windows = Explorer=20 and selecting the "Preview" command.
 
Features include:
- view = structures in=20 traditional renderings such as ball and stick
- view = proteins as=20 ribbons, cartoons, barrels and tubes
- view = solvent=20 accessible surfaces
- view = molecular=20 orbitals and iso-density surfaces saved in Axiom Discovery workspace = files=20
- animation = of normal=20 modes
- supports = many common=20 file formats include PDB
- print = images direct to=20 a printer
- full = control over how=20 the image is rendered including background colors and gradients, = projection,=20 anti-aliasing, etc.
 
For further details = and=20 instructions to download the software please visit our web site at = www.axiomdiscovery.com
------=_NextPart_000_005A_01C485DC.4E184810-- From chemistry-request@ccl.net Thu Aug 19 15:42:26 2004 Received: from mailwasher-b.lanl.gov (mailwasher.lanl.gov [192.65.95.54]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7JKgPd6005839; Thu, 19 Aug 2004 15:42:25 -0500 Received: from mailrelay3.lanl.gov (localhost.localdomain [127.0.0.1]) by mailwasher-b.lanl.gov (8.12.10/8.12.10/(ccn-5)) with ESMTP id i7JKonCp026321; Thu, 19 Aug 2004 14:50:49 -0600 Received: from t12mail.lanl.gov (localhost.localdomain [127.0.0.1]) by mailrelay3.lanl.gov (8.12.10/8.12.10/(ccn-5)) with ESMTP id i7JKom24010647; Thu, 19 Aug 2004 14:50:48 -0600 Received: from breather.lanl.gov (breather.lanl.gov [128.165.22.251]) by t12mail.lanl.gov (Postfix) with ESMTP id 233723BA67; Thu, 19 Aug 2004 14:45:25 -0600 (MDT) Date: Thu, 19 Aug 2004 14:50:48 -0600 (MDT) From: Rudolph Magyar X-X-Sender: rmagyar..at..breather.lanl.gov To: chemistry-request..at..ccl.net, Subject: Software for Drawing Cartoons of Vibrational Modes Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Scanned-By: MIMEDefang 2.35 X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, I'd like to post the following: Can any one suggest easy to use software which will draw cartoons of the Vibrational modes of a molecule given some gaussian .chk file ? Thank you for your help. -- Rudolph J. Magyar, Ph.D. rmagyar..at..t12.lanl.gov Los Alamos National Laboratory Theoretical Division, Group T-12, Mail Stop B268 Los Alamos, NM 87545 Ph. (505)-664-0082 Fax (505)-665-3909 http://t12www.lanl.gov/home/rmagyar/