From chemistry-request@server.ccl.net Thu Jun 8 13:27:15 2000 Received: from unicorn.it.wsu.edu (voleti@unicorn.it.wsu.edu [134.121.1.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA11918 for ; Thu, 8 Jun 2000 13:27:14 -0400 Received: from localhost (voleti@localhost) by unicorn.it.wsu.edu (8.9.3/8.9.3) with ESMTP id KAA14063 for ; Thu, 8 Jun 2000 10:26:59 -0700 (PDT) Date: Thu, 8 Jun 2000 10:26:59 -0700 (PDT) From: "sreedhara v. rao" X-Sender: voleti@unicorn.it.wsu.edu To: chemistry@ccl.net Subject: Homology Modeling of Human Nuclear Hormone Receptors (RAR, RXR) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I would sincerely appreciate having few references on homology modeling studies on Human NHR receptors (Retinoid Receptors RAR and RXR). Thank you and sincerely, Sreedhara *************************** Dr. Sreedhara V Rao Fulmer Synthesis Rm 468 Department of Chemistry Washington State University Pullman, WA 99164-4630. Ph: 509-335-5754/4346 Fx: 509-335-8867 voleti@wsunix.wsu.edu http://www.wsu.edu/~voleti ***************************** From chemistry-request@server.ccl.net Thu Jun 8 15:39:04 2000 Received: from usc.edu (root@usc.edu [128.125.253.136]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA13167 for ; Thu, 8 Jun 2000 15:39:03 -0400 Received: from chem1.usc.edu (chem1.usc.edu [128.125.8.55]) by usc.edu (8.9.3.1/8.9.3/usc) with ESMTP id MAA05993; Thu, 8 Jun 2000 12:39:03 -0700 (PDT) Received: from usc.edu (IDENT:jorgevil@futura.usc.edu [128.125.14.59]) by chem1.usc.edu (8.9.3.1/8.9.3/usc) with ESMTP id MAA63160; Thu, 8 Jun 2000 12:38:57 -0700 Sender: jorgevil@chem1.usc.edu Message-ID: <393EA5D2.66FD03C4@usc.edu> Date: Wed, 07 Jun 2000 12:43:14 -0700 From: Jordi Villa To: Masakatsu ITO CC: chemistry@server.ccl.net Subject: Re: CCL:any simpler codes of force field? References: <200006080845.RAA06307@masa.ims.ac.jp> Dear Masakatsu, although also in Fortran, a good choice is TINKER, by Jay Ponder. http://dasher.wustl.edu/tinker/ take care Jordi Masakatsu ITO wrote: > Dear all, > > I am trying to integrate my C++ codes for generalized ensemble > method into molecular force fields like AMBER. But I found that > fortran codes in typical package programs are difficult to be extended > and modified. > I would highly appreciate if someone could point me to a simpler > code basis of the force field that is designed as a collection of > separate modules. Any hints or comments about the library and program > are welcomed. > > Masakatsu Ito ,PhD > Computer Center of Institute for Molecular Science > E-mail mito@ims.ac.jp > -- Jordi Villa i Freixa jorgevil@usc.edu http://laetro.usc.edu/wgroup/people/jorgevil Department of Chemistry, University of Southern California Los Angeles, CA, USA, 90089-1062 Tlf: 1-(213)-740 7671 Fax: 1-(213)-740 2701 From chemistry-request@server.ccl.net Thu Jun 8 17:01:16 2000 Received: from yogi.pc1.uni-duesseldorf.de (yogi.pc1.uni-duesseldorf.de [134.99.152.44]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA13833 for ; Thu, 8 Jun 2000 17:01:15 -0400 Received: (from jochen@localhost) by yogi.pc1.uni-duesseldorf.de (8.9.3/8.9.3) id XAA11283; Thu, 8 Jun 2000 23:02:18 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Message-ID: <14656.2518.960497.641611@yogi.pc1.uni-duesseldorf.de> Date: Thu, 8 Jun 2000 23:02:14 +0200 (CEST) From: Jochen Kuepper To: Alexander Wittkopp Cc: WeiQuan Tian , Chungen Liu , chemistry@ccl.net Subject: CCL:The disk constrain in Gaussian98? In-Reply-To: References: X-Mailer: VM 6.72 under 21.1 (patch 9) "Canyonlands" XEmacs Lucid Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id RAA13834 Alexander Wittkopp writes: > This is only true for 32 bit systems, lihe Linux etc. More Well, Linux on Alpha, ... is a true 64 bit operating system, and as such doesn't have these problems as well :-) > sophisticated 64 bit OS allow much bigger files like True64 (16 TB!), > Solaris (1 TB). Gaussian seems to be able to handle huge rwf. We ran jobs > with rw files of about 8GB. Well, I actually had (single) scratch files of 30 GB and more. Just a matter of fs --- and money. Jochen -- Heinrich-Heine-Universität, Institut für Physikalische Chemie I Universitätsstr. 1, Geb. 26.43 Raum 02.29 40225 Düsseldorf, Germany phone ++49-211-8113681 http://www.Jochen-Kuepper.de fax ++49-211-8115195 From chemistry-request@server.ccl.net Thu Jun 8 18:48:25 2000 Received: from mail4.nycap.rr.com (mail4-1.nyroc.rr.com [24.92.33.20]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA14236 for ; Thu, 8 Jun 2000 18:48:24 -0400 Received: from ruc7980.nycap.rr.com ([24.161.16.76]) by mail4.nycap.rr.com (Post.Office MTA v3.5.3 release 223 ID# 0-59787U250000L250000S0V35) with SMTP id com; Thu, 8 Jun 2000 18:51:15 -0400 From: "Rolf Claessen" To: "Stephan Schann" , Subject: RE: docking programm Date: Thu, 8 Jun 2000 18:47:16 -0400 Message-ID: Stephan, several docking programs are available free of charge. I made a collection of modeling programs (and some are capable of docking) at http://www.claessen.net/chemistry/soft_mod_en.html Regards, Rolf -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request@ccl.net]On Behalf Of Stephan Schann Sent: Thursday, June 08, 2000 6:59 AM To: chemistry@ccl.net Subject: CCL:docking programm Can we find docking programm, free of charge, on the web??? Thanks for your help. stephan Stephan Schann LNPCV, Faculté de médecine 11, rue Humann 67000 Strasbourg France tél. 03.88.24.35.97 ((33) 388.24.35.97) fax. 03.88.24.14.72 ((33) 388.24.14.72) e-mail : stephan.schann@medecine.u-strasbg.fr -= 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 From chemistry-request@server.ccl.net Thu Jun 8 23:51:05 2000 Received: from pinklab.ciencias.uchile.cl (root@[146.83.21.114]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA15275 for ; Thu, 8 Jun 2000 23:51:03 -0400 Received: from diego.diego.cl (tc1-44.netup.cl [200.29.8.123]) by pinklab.ciencias.uchile.cl (8.8.5/8.8.5) with ESMTP id XAA01732 for ; Thu, 8 Jun 2000 23:14:32 -0400 Message-ID: <000401bfd1c5$dc33ad80$7b081dc8@diego.cl> Reply-To: "Diego Venegas-Yazigi" From: "Diego Venegas-Yazigi" To: "Computational Chemistry List" Subject: ZINDO/S parameters Date: Thu, 8 Jun 2000 12:05:25 -0400 Hi CCLers I want to know if somebody has the parameters for ZINDO/s for Iron and Cobalt. I want to run too some Iron paramagnetic systems. Can somebody help me?? Thanks a lot Diego ----------------------------------------- Dr(c) Diego Venegas-Yazigi Dept. of Chemistry, Faculty of Sciences, Universidad de Chile Las Palmeras 3425, Ñuñoa, Santiago, CHILE Work Phone :56-(2)-678 7262 Fax :56-(2)-271 3888 Home Phone :56-(2)-375 0131 ----------------------------------------- From chemistry-request@server.ccl.net Fri Jun 9 03:53:33 2000 Received: from neptun.rz.uni-duesseldorf.de (sirene.rz.uni-duesseldorf.de [134.99.128.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA16957 for ; Fri, 9 Jun 2000 03:53:33 -0400 From: imhof@uni-duesseldorf.de Received: from uni-duesseldorf.de (zeus [134.99.128.99]) by neptun.rz.uni-duesseldorf.de (Sun Internet Mail Server sims.4.0.1999.06.13.00.20) with ESMTP id <0FVV0045WN90R7@neptun.rz.uni-duesseldorf.de> for chemistry@ccl.net; Fri, 9 Jun 2000 09:53:24 +0200 (MET DST) Date: Fri, 09 Jun 2000 09:53:20 +0200 Subject: Re: CCL:Help wanted on TD-DFT geometry optimizat Sender: Petra.Schwindt@rz.uni-duesseldorf.de To: cgliu Cc: chemistry@ccl.net Message-id: <3940A270.D1B0691B@uni-duesseldorf.de> MIME-version: 1.0 X-Mailer: Mozilla 4.72 [en] (X11; U; SunOS 5.6 sun4u) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT X-Accept-Language: en References: <20000608161649.17042.qmail@sina.com> cgliu wrote: > Dear cclers: > > I'm sorry to disturb you again. Some one told me that G98 can use TD-DFT to > optimize the geometry for excited states. But I always failed in doing so. > Does anyone have such experiences? > Hi Chungen! To my knowledge, so far there is no chance to calculate gradients with TD-DFT using gaussian. Early this year, the cambridge group has published a paper which reports that they are able to do such gradients now. Van Caillie C, Amos RD Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals CHEM PHYS LETT 317: (1-2) 159-164 JAN 28 2000 (mostly, they do know which possibilities of DFT are implemented in GAUSSIAN) At least there will be a cadpac routine which contains the original code so why not address directly to the authors of the paper cited above. Best regards, Petra From chemistry-request@server.ccl.net Fri Jun 9 19:55:47 2000 Received: from hotmail.com (f184.law4.hotmail.com [216.33.149.184]) by server.ccl.net (8.8.7/8.8.7) with SMTP id TAA22302 for ; Fri, 9 Jun 2000 19:55:46 -0400 Received: (qmail 82184 invoked by uid 0); 9 Jun 2000 23:53:43 -0000 Message-ID: <20000609235343.82183.qmail@hotmail.com> Received: from 134.124.105.185 by www.hotmail.com with HTTP; Fri, 09 Jun 2000 16:53:43 PDT X-Originating-IP: [134.124.105.185] From: "padma nair" To: chemistry@ccl.net Subject: NMR chemical shifts Date: Fri, 09 Jun 2000 16:53:43 PDT Mime-Version: 1.0 Content-Type: text/plain; format=flowed Hello, I am a graduate student in the field of experimental inorganic chemistry. I have some organometallics (Pt and Pd containg) synthesized. I would like to know about any program (FREE software) that can calculate the NMR chemical shifts (for Phosphorus, Carbon and Hydrogen atoms). I would appreciate any help in this. Thank you. Padma Department of Chemistry Univ. Missouri-St. Louis St. Louis, MO,63121, USA ________________________________________________________________________ Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com