From chemistry-request@server.ccl.net Fri Feb 14 11:25:21 2003 Received: from addu.axelero.hu ([195.228.240.77]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1EGPKx23395 for ; Fri, 14 Feb 2003 11:25:21 -0500 Received: from chemaxon.com (adsl-139-97.adsl-pool.axelero.hu [62.201.97.139]) by mail02.axelero.hu (iPlanet Messaging Server 5.1 HotFix 1.9 (built Dec 3 2002)) with ESMTP id <0HAB0016N4A5EX@mail02.axelero.hu> for CHEMISTRY@ccl.net; Fri, 14 Feb 2003 17:25:19 +0100 (MET) Date: Fri, 14 Feb 2003 17:25:13 +0100 From: Ferenc Csizmadia Subject: Marvin 3.0 released (s-groups, 3D, charge, pKa, logD, etc.) To: CHEMISTRY@ccl.net, CHMINF-L@LISTSERV.INDIANA.EDU, scitech@lists.apple.com, chemweb@ic.ac.uk, MOL-DIVERSITY@LISTSERV.ARIZONA.EDU Message-id: <3E4D1869.3050301@chemaxon.com> Organization: ChemAxon MIME-version: 1.0 Content-type: text/plain; charset=windows-1250; format=flowed Content-transfer-encoding: 7BIT X-Accept-Language: en-us, hu, zh User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.0.2) Gecko/20021120 Netscape/7.01 Marvin Applets and Marvin Beans 3.0 have been released. The packages contain software development tools and applications for chemistry. Marvin Applets and JavaBeans support drawing/displaying chemical structures and handling molecule objects. FREE: - Marvin Applets are free for free web sites. - MarvinSketch and MarvinView applications accessed from ChemAxon's web site http://www.chemaxon.com/marvin/jnlp/index.html - Locally installed MarvinSketch, MarvinView, and MolConverter applications. Important changes: - Abbreviated groups, S-groups. - 3D cleaning, 3D conversion from 2D or SMILES - Elemental Analysis calculations - Tools menu and plugins: Charge distribution, pKa, logP, logD. (Without license key only 1 calculation at a time is allowed) - Creating user defined templates by dragging-and-dropping over template buttons. - Nicer looking molecules; atom properties are displayed separately from element symbols. - Radicals are supported. - Faster import of large XYZ and PDB files. - Molecule-related classes are 20-30% faster, R-group and reaction related classes are easier to use. - Signed applet is the default (allowing clipboard operations and the accessing of the local file system) The software can be tried/downloaded at http://www.chemaxon.com/products.html Online access Applets: http://www.chemaxon.com/marvin/demos.html Applications: http://www.chemaxon.com/marvin/jnlp/index.html Regards, Ferenc -- Dr. Ferenc Csizmadia CEO ChemAxon http://www.chemaxon.com From chemistry-request@server.ccl.net Fri Feb 14 06:32:18 2003 Received: from relay.unizar.es ([155.210.11.66]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1EBW9x15934 for ; Fri, 14 Feb 2003 06:32:11 -0500 Received: from qottfp4 ([155.210.90.178]) by relay.unizar.es (8.12.6/8.12.3) with SMTP id h1EBVtmI030555 for ; Fri, 14 Feb 2003 12:31:55 +0100 Message-ID: <001001c2d41c$b1a0e680$b25ad29b@qottfp4> From: "Jesus Orduna" To: "CCL" Subject: Gamess under Windows Date: Fri, 14 Feb 2003 12:32:01 +0100 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_000D_01C2D425.12DB0FE0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 X-Virus-Scanned: TAMIZ + Sophos en unizar.es This is a multi-part message in MIME format. ------=_NextPart_000_000D_01C2D425.12DB0FE0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable hi all, I am looking for a version of Gamess that runs in a windows operating = system. Of course, I have tried PC-Gamess (A. Granovsky) and it works fine but = the code has become outdated and it lacks some new features such as DFT. On the other hand, the gamess web page indicates that the source code = can be compiled using cygwin but I am not able to obtain a working = executable using this method. Does anybody have an updated version of Gamess working under windows = (prefferably XP)? =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Jesus Orduna Instituto de Ciencia de Materiales de Aragon Unidad de Nuevos Materiales Org=E1nicos Facultad de Ciencias CSIC-Universidad de Zaragoza E-50009 Zaragoza (Spain) Phone/FAX: +34 976 761194 e-mail: jorduna@posta.unizar.es =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D ------=_NextPart_000_000D_01C2D425.12DB0FE0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
hi all,
 
I am looking for a version of Gamess = that runs in a=20 windows operating system.
Of course, I have tried PC-Gamess (A. = Granovsky)=20 and it works fine but the code has become outdated and it lacks some new = features such as DFT.
On the other hand, the gamess web page = indicates=20 that the source code can be compiled using cygwin but I am not able to = obtain a=20 working executable using this method.
 
Does anybody have an updated version of = Gamess=20 working under windows (prefferably XP)?
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Jes= us Orduna
Instituto=20 de Ciencia de Materiales de Aragon
Unidad de Nuevos Materiales=20 Org=E1nicos
Facultad de Ciencias
CSIC-Universidad de = Zaragoza
E-50009=20 Zaragoza (Spain)
Phone/FAX: +34 976 761194
e-mail: jorduna@posta.unizar.es
=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
------=_NextPart_000_000D_01C2D425.12DB0FE0-- From chemistry-request@server.ccl.net Thu Feb 13 22:45:24 2003 Received: from yakko.cimav.edu.mx ([148.223.46.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1E3jOx26897 for ; Thu, 13 Feb 2003 22:45:24 -0500 Received: from prima ([148.223.46.123]) by yakko.cimav.edu.mx (8.11.6/8.11.2) with SMTP id h1E4Zu721121 for ; Thu, 13 Feb 2003 21:35:57 -0700 Message-ID: <002f01c2d3dc$11a53220$ed94fea9@cimav.edu.mx> From: "Dr. Daniel Glossman-Mitnik" To: Subject: software for plotting spectra Date: Thu, 13 Feb 2003 20:49:20 -0700 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_002C_01C2D3A1.61F77D40" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1106 Disposition-Notification-To: "Dr. Daniel Glossman-Mitnik" X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 This is a multi-part message in MIME format. ------=_NextPart_000_002C_01C2D3A1.61F77D40 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear netters: Can you point me to Windows programs that take the frequency output from = Gaussian98 and render a drawing of the actual IR spectra (i.e. fitted to Gaussians or Lorentzians) ? And the same for ZINDO outputs that render the actual UV-Vis spectra ? Thanks in advance Dr. Daniel Glossman-Mitnik ********************************************************************** Dr. Daniel Glossman-Mitnik CIMAV - Centro de Investigacion en Materiales Avanzados LAQUICOM - Laboratorio de Quimica Computacional Miguel de Cervantes 120 - Complejo Industrial Chihuahua Chihuahua, Chih. 31109 - Mexico Tel: (52) 614 4391151 FAX: (52) 614 4391112 E-mail: daniel.glossman@cimav.edu.mx glossman@hotmail.com dglossman@yahoo.com ********************************************************************** ------=_NextPart_000_002C_01C2D3A1.61F77D40 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
 

Dear netters:
 
Can you point me to Windows = programs that=20 take the frequency output from
Gaussian98 and render a = drawing of the=20 actual IR spectra (i.e. fitted to
Gaussians or Lorentzians) = ?
 
And the same for ZINDO = outputs that=20 render the actual UV-Vis spectra ?
 
Thanks in = advance
 
          &nbs= p;            = ;            =         =20 Dr. Daniel Glossman-Mitnik
 
****************************************************************= ******
Dr.=20 Daniel Glossman-Mitnik
CIMAV - Centro de Investigacion en Materiales=20 Avanzados
LAQUICOM - Laboratorio de Quimica Computacional
Miguel = de=20 Cervantes 120 - Complejo Industrial Chihuahua
Chihuahua, Chih. = 31109 =20 -  Mexico
Tel: (52) 614 4391151      = FAX: (52)=20 614 4391112
E-mail: daniel.glossman@cimav.edu.mx=
           = ;=20 glossman@hotmail.com
 &n= bsp;         =20 dglossman@yahoo.com
**********= ************************************************************
= ------=_NextPart_000_002C_01C2D3A1.61F77D40-- From chemistry-request@server.ccl.net Thu Feb 13 10:47:11 2003 Received: from c001.snv.cp.net ([209.228.32.139]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h1DFlBx13513 for ; Thu, 13 Feb 2003 10:47:11 -0500 Received: (cpmta 11310 invoked from network); 13 Feb 2003 07:47:10 -0800 Received: from 209.228.32.116 (HELO mail.roberttopper.com.criticalpath.net) by smtp.register-admin.com (209.228.32.139) with SMTP; 13 Feb 2003 07:47:10 -0800 X-Sent: 13 Feb 2003 15:47:10 GMT Received: from [199.98.21.51] by mail.roberttopper.com with HTTP; Thu, 13 Feb 2003 07:47:09 -0800 (PST) Content-Type: text/plain; charset=iso-8859-1 Content-Disposition: inline Content-Transfer-Encoding: 7bit MIME-Version: 1.0 To: chemistry@ccl.net Cc: topper@cooper.edu From: topper@cooper.edu Subject: ECCC9 Begins March 1 X-Sent-From: roberttopper@roberttopper.com Date: Thu, 13 Feb 2003 07:47:09 -0800 (PST) X-Mailer: Web Mail 5.2.3-0_sol28 Message-Id: <20030213074709.13186.h002.c001.wm@mail.roberttopper.com.criticalpath.net> Dear colleagues, I hope that you all will register for, and participate in, ECCC9 - the 9th Electronic Computational Chemistry Conference - which begins on Saturday, March 1, 2003 and will take place entirely on the web at http://eccc9.cooper.edu/. Registration is free and the conference will take place entirely on the Internet using a web browser during the month of March 2003. We have ended up with a solid 41 papers in this year's conference, up from 36 in ECCC8. 21 different countries are represented by the authors, with contributions from Asia, Australia, Europe and North America. There is even more of a diversity of topics than last year as well, with abstracts touching on many different aspects of computational and theoretical chemistry and biology, bioinformatics, and chemical education. Last year 250 scientists participated in ECCC8. The proceedings will be published online in the International Journal of Molecular Sciences. We gratefully acknowledge the sponsorship of the ECCC9 proceedings by the OSI - SOROS Foundation and the MDPI Foundation. We would also like to thank Jan Labonowski for his continued direction of the Computational Chemistry List, without which the ECCC would not be able to continue to thrive. ECCC9 promises to be a particularly interesting meeting, and I am positive that you will find it worthwhile. Registration takes less than 5 minutes and it is free. After March 1, registration will be required in order to view the abstracts and presentations as well as to participate in online discussions. However, everyone may view the abstracts without registering until March 1. The schedule of ECCC9 is as follows: March 1, 2003 - Conference begins March 17, 2003 - Interactive Session begins March 24, 2003 - Interactive Session ends April 1, 2003 - ECCC9 ends May 1, 2003 - Submissions to ECCC9 - IJMS Proceedings due Best regards to you all, Robert Topper, Principal Organizer, ECCC9 PS: Please forgive us if you receive more than one copy of this announcement as it is being circulated by multiple lists. ***************************************************************************** 9th ELECTRONIC COMPUTATIONAL CHEMISTRY CONFERENCE MARCH 2003 http://eccc9.cooper.edu ***************************************************************************** Robert Q. Topper, Ph.D. Associate Professor of Chemistry School of Engineering The Cooper Union for the Advancement of Science and Art 51 Astor Place New York, NY 10003 phone: (212) 353-4378 fax: (212) 353-4341 ***************************************************************************** http://www.cooper.edu/engineering/chemechem/ ***************************************************************************** From chemistry-request@server.ccl.net Thu Feb 13 14:43:47 2003 Received: from syr-srvex1.syrrx.com ([66.237.32.68]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1DJhlx18413 for ; Thu, 13 Feb 2003 14:43:47 -0500 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 Content-Class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: NAMD2 with MPI on RH8.0 request Date: Thu, 13 Feb 2003 11:43:47 -0800 Importance: normal Priority: normal Message-ID: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: NAMD2 with MPI on RH8.0 request thread-index: AcLTmDkZPeQNpEhOSGKfEgh+RoU83g== From: "Jennings, Andy" To: Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h1DJhlx18414 Hi, We've been trying, unsuccessfully, to compile NAMD2 with MPI support under RH8.0. Has anyone experience of getting this to work? All makefiles, tips, tricks or binaries gratefully received. Cheers, Andy ---------- This message contains confidential information and is intended only for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail by mistake and delete this e-mail from your system. E-mail transmission cannot be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, arrive late or incomplete, or contain viruses. The sender therefore does not accept liability for any errors or omissions in the contents of this message, which arise as a result of e-mail transmission. If verification is required please request a hard-copy version.