From chemistry-request@ccl.net Fri Sep 24 13:53:03 2004 Received: from leitl.org (leitl.org [217.172.178.65]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8OIr2io002267 for ; Fri, 24 Sep 2004 13:53:02 -0500 Received: by leitl.org (Postfix, from userid 500) id B09283A84DB; Fri, 24 Sep 2004 21:03:33 +0200 (CEST) Date: Fri, 24 Sep 2004 21:03:33 +0200 From: Eugen Leitl To: chemistry{at}ccl.net Subject: [MMTK] MMTK 2.5.1 with PyMOL support (fwd from hinsen{at}llb.saclay.cea.fr) Message-ID: <20040924190333.GZ1457{at}leitl.org> Mime-Version: 1.0 ----- Forwarded message from hinsen{at}llb.saclay.cea.fr ----- From: hinsen{at}llb.saclay.cea.fr Date: Fri, 24 Sep 2004 18:38:03 +0200 To: pymol-users{at}lists.sourceforge.net, "'mmtk{at}starship.python.net' list" Cc: Subject: [MMTK] MMTK 2.5.1 with PyMOL support X-Mailer: Apple Mail (2.619) A new development release of MMTK is available for download. See http://dirac.cnrs-orleans.fr/MMTK/download.html for details. The major new experimental feature is the PyMOL interface module. If Python scripts using MMTK are run from inside PyMOL, then all visualization routines will automatically use PyMOL. Animations of all kind are supported. The PyMOL interface module also permits to obtain molecular data from PyMOL and work on it. This is illustrated by two plugins, which can be downloaded as well: - normal_mode_plugin.py Computes normal modes using a simplified model for the protein that is loaded into PyMOL. The normal modes are shown using animations. - deformation_plugin.py Performs a normal-mode based deformation analysis that identifies rigid and flexible regions in a protein. The result is shown by colour-coding. A third plugin, trajectory_plugin.py, loads MMTK trajectories into PyMOL for visualization. As always, feedback is welcome! -- --------------------------------------------------------------------- Konrad Hinsen Laboratoire L=E9on Brillouin, CEA Saclay, 91191 Gif-sur-Yvette Cedex, France Tel.: +33-1 69 08 79 25 Fax: +33-1 69 08 82 61 E-Mail: hinsen{at}llb.saclay.cea.fr --------------------------------------------------------------------- _______________________________________________ mmtk maillist - mmtk{at}starship.python.net http://starship.python.net/mailman/listinfo/mmtk ----- End forwarded message ------- Eugen* Leitl leitl ______________________________________________________________ ICBM: 48.07078, 11.61144 http://www.leitl.org 8B29F6BE: 099D 78BA 2FD3 B014 B08A 7779 75B0 2443 8B29 F6BE http://moleculardevices.org http://nanomachines.net From chemistry-request@ccl.net Fri Sep 24 08:25:28 2004 Received: from web25207.mail.ukl.yahoo.com (web25207.mail.ukl.yahoo.com [217.12.10.67]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i8ODPRHn015206 for ; Fri, 24 Sep 2004 08:25:27 -0500 Message-ID: <20040924133602.52767.qmail_at_web25207.mail.ukl.yahoo.com> Received: from [193.48.178.175] by web25207.mail.ukl.yahoo.com via HTTP; Fri, 24 Sep 2004 15:36:02 CEST Date: Fri, 24 Sep 2004 15:36:02 +0200 (CEST) From: Dufaure Corinne Subject: configuration interaction To: chemistry_at_ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-939625184-1096032962=:52265" Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=4.5 required=7.5 tests=HTML_20_30, HTML_FONTCOLOR_UNKNOWN,HTML_MESSAGE,MK_BAD_HTML_04,MK_YAHOO_REDIR_01, WLS_URI_OPT_150 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --0-939625184-1096032962=:52265 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear Netters, I try to study excited states of an organic molecule using G98. I would like to find the energy of the four lower excited states. I use CI. I did CIS and get the information I wanted but with wrong values for the energy of the excited states. so I would like to include double substitutions in the calculation. I use the keyword CISD : I get the total energy corrected by the CI but I could not get the energy of the excited states. Is it possible to have this information with G98? Any advice for another code? thanks, bye, C. --------------------------------- Criez gratuitement votre Yahoo! Mail avec 100 Mo de stockage ! Criez votre Yahoo! Mail Le nouveau Yahoo! Messenger est arrivi ! Dicouvrez toutes les nouveautis pour dialoguer instantaniment avec vos amis.Tilichargez GRATUITEMENT ici ! --0-939625184-1096032962=:52265 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Dear Netters,
 
I try to study excited states of an organic molecule using G98.
I would like to find the energy of the four lower excited states. I use CI.
 
I did CIS and get the information I wanted but with wrong values for the energy of the excited states. so I would like to include double substitutions in the calculation. I use the keyword CISD : I get the total energy corrected by the CI but I could not get the energy of the excited states.
Is it possible to have this information with G98?
Any advice for another code?
 
thanks, bye,
C.

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Le nouveau Yahoo! Messenger est arrivi ! Dicouvrez toutes les nouveautis pour dialoguer instantaniment avec vos amis. Tilichargez GRATUITEMENT ici ! --0-939625184-1096032962=:52265-- From chemistry-request@ccl.net Fri Sep 24 09:49:07 2004 Received: from gveu50.emea.givaudan.com (mail-external3.givaudan.com [57.66.141.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8OEn6Hn019260; Fri, 24 Sep 2004 09:49:06 -0500 To: chemistry_at_ccl.net Cc: "Computational Chemistry List" Subject: Solvent modells MIME-Version: 1.0 X-Mailer: Lotus Notes Release 5.0.11 July 24, 2002 Message-ID: From: Andras.Borosy_at_givaudan.com Date: Fri, 24 Sep 2004 16:59:37 +0200 X-MIMETrack: Serialize by Router on gvedoh01/H/Givaudan(Release 5.0.12 |February 13, 2003) at 24/09/2004 16:59:41, Serialize complete at 24/09/2004 16:59:41 Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=2.0 required=7.5 tests=IMPRONONCABLE_1,NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i8OEn7Hn019270 Dear Colleagues, Where can I find a good comparison of perfromance/price ratios of solvent modells (Kirkwood-Onsager, PCM, COSMO etc)? Many thank, Dr. Andras Borosy Seniour Scientist Delivery Systems, Fragrance Research Givaudan Schweiz AG Ueberlandstr. 138 8600 D|bendorf Switzerland tel: + 41-1-8242164 fax: +41-1-8242926 e-mail: andras.borosy_at_givaudan.com