From chemistry-request@server.ccl.net Mon Feb 11 13:09:42 2002 Received: from ce.fis.unam.mx ([132.248.33.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1BI9fc16524 for ; Mon, 11 Feb 2002 13:09:41 -0500 Received: from yahoo.com (garaged.fis.unam.mx [132.248.33.226]) by ce.fis.unam.mx (8.11.2/8.11.2) with ESMTP id g1BJEEu24020 for ; Mon, 11 Feb 2002 13:14:15 -0600 Sender: max@ce.fis.unam.mx Message-ID: <3C6808DA.98786567@yahoo.com> Date: Mon, 11 Feb 2002 12:09:30 -0600 From: Max Valdez X-Mailer: Mozilla 4.78 [es] (X11; U; Linux 2.4.9-13smp i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Charmm build on redhat 7.2 and 6.2 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL'rs I didn't find any helpful info on this build problem anywhere else. I'm trying to build CHARMM on redhat 7.2 and 6.2, on both boxes i have the same problem: ----------------- fort77 -O2 -w -malign-double -o charmm.exe /usr/home/biofis/c25b2/lib/gnu/*.o /usr/home/biofis/c25b2/lib/gnu/cadint.a /usr/home/biofis/c25b2/lib/gnu/correl.a /usr/home/biofis/c25b2/lib/gnu/dimb.a /usr/home/biofis/c25b2/lib/gnu/dynamc.a /usr/home/biofis/c25b2/lib/gnu/energy.a /usr/home/biofis/c25b2/lib/gnu/gamint.a /usr/home/biofis/c25b2/lib/gnu/gener.a /usr/home/biofis/c25b2/lib/gnu/graphics.a /usr/home/biofis/c25b2/lib/gnu/image.a /usr/home/biofis/c25b2/lib/gnu/io.a /usr/home/biofis/c25b2/lib/gnu/machdep.a /usr/home/biofis/c25b2/lib/gnu/manip.a /usr/home/biofis/c25b2/lib/gnu/minmiz.a /usr/home/biofis/c25b2/lib/gnu/misc.a /usr/home/biofis/c25b2/lib/gnu/mmff.a /usr/home/biofis/c25b2/lib/gnu/molvib.a /usr/home/biofis/c25b2/lib/gnu/nbonds.a /usr/home/biofis/c25b2/lib/gnu/pert.a /usr/home/biofis/c25b2/lib/gnu/quantum.a /usr/home/biofis/c25b2/lib/gnu/rxncor.a /usr/home/biofis/c25b2/lib/gnu/solvation.a /usr/home/biofis/c25b2/lib/gnu/util.a /usr/home/biofis/c25b2/lib/gnu/vibran.a /usr/home/biofis/c25b2/lib/gnu/cadint.a /usr/home/biofis/c25b2/lib/gnu/correl.a /usr/home/biofis/c25b2/lib/gnu/dimb.a /usr/home/biofis/c25b2/lib/gnu/dynamc.a /usr/home/biofis/c25b2/lib/gnu/energy.a /usr/home/biofis/c25b2/lib/gnu/gamint.a /usr/home/biofis/c25b2/lib/gnu/gener.a /usr/home/biofis/c25b2/lib/gnu/graphics.a /usr/home/biofis/c25b2/lib/gnu/image.a /usr/home/biofis/c25b2/lib/gnu/io.a /usr/home/biofis/c25b2/lib/gnu/machdep.a /usr/home/biofis/c25b2/lib/gnu/manip.a /usr/home/biofis/c25b2/lib/gnu/minmiz.a /usr/home/biofis/c25b2/lib/gnu/misc.a /usr/home/biofis/c25b2/lib/gnu/mmff.a /usr/home/biofis/c25b2/lib/gnu/molvib.a /usr/home/biofis/c25b2/lib/gnu/nbonds.a /usr/home/biofis/c25b2/lib/gnu/pert.a /usr/home/biofis/c25b2/lib/gnu/quantum.a /usr/home/biofis/c25b2/lib/gnu/rxncor.a /usr/home/biofis/c25b2/lib/gnu/solvation.a /usr/home/biofis/c25b2/lib/gnu/util.a /usr/home/biofis/c25b2/lib/gnu/vibran.a grflib cc: grflib: No such file or directory CHARMM Build on gnu Mon Feb 11 11:50:37 EST 2002 ------------------------ I dont know what "grflib" is, am I missing some package here? I have fort77, glibc-devel, and gnu compilers, I just can think anything else. Thanks in advance for your help Max p.d. I remember building charmm with no problem a year ago. on rh7.0 I think From chemistry-request@server.ccl.net Mon Feb 11 16:27:33 2002 Received: from web13408.mail.yahoo.com ([216.136.175.66]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g1BLRXc21439 for ; Mon, 11 Feb 2002 16:27:33 -0500 Message-ID: <20020211212713.42449.qmail@web13408.mail.yahoo.com> Received: from [169.232.140.246] by web13408.mail.yahoo.com via HTTP; Mon, 11 Feb 2002 13:27:13 PST Date: Mon, 11 Feb 2002 13:27:13 -0800 (PST) From: eric hu Subject: computational solvent mapping To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello, I'm collecting the references and softwares which can detect enzyme active site by solvent mapping algorithm. Any suggestion is welcome. Thanks! Eric __________________________________________________ Do You Yahoo!? Send FREE Valentine eCards with Yahoo! Greetings! http://greetings.yahoo.com From chemistry-request@server.ccl.net Mon Feb 11 17:34:59 2002 Received: from web10502.mail.yahoo.com ([216.136.130.152]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g1BMYxc22640 for ; Mon, 11 Feb 2002 17:34:59 -0500 Message-ID: <20020211223440.22832.qmail@web10502.mail.yahoo.com> Received: from [65.167.95.8] by web10502.mail.yahoo.com via HTTP; Mon, 11 Feb 2002 16:34:40 CST Date: Mon, 11 Feb 2002 16:34:40 -0600 (CST) From: =?iso-8859-1?q?eugenio=20llanos?= Reply-To: ganufla@yahoo.com Subject: solvation effects over amino acid conformers To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi everyone I want to find out which solvation model in GAUSSIAN'98 is best suited to simulate interactions between amino acids and surrounding solvent (specially aqueous). If someone has any bibliographic references, please forward to me. Thanks in advance Eugenio LLanos FIDIC COLOMBIA _________________________________________________________ Do You Yahoo!? Información de Estados Unidos y América Latina, en Yahoo! Noticias. Visítanos en http://noticias.espanol.yahoo.com From chemistry-request@server.ccl.net Mon Feb 11 18:06:08 2002 Received: from ccmsi.jsums.edu ([143.132.103.54]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1BN68c23111 for ; Mon, 11 Feb 2002 18:06:08 -0500 Received: from ccmsi.jsums.edu [10.30.3.44] by ccmsi.jsums.edu with ESMTP (SMTPD32-7.05) id AE549A010C; Mon, 11 Feb 2002 17:05:56 -0600 Message-ID: <3C684E54.877CF14E@ccmsi.jsums.edu> Date: Mon, 11 Feb 2002 17:05:56 -0600 From: "Dr. Giju Thomas Kalathingal" Organization: Jackson State University X-Mailer: Mozilla 4.77 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 CC: CHEMISTRY@ccl.net Subject: Addendum CCL:Summary: High level for TMs References: Content-Type: multipart/mixed; boundary="------------822BE575768102E0877C7812" This is a multi-part message in MIME format. --------------822BE575768102E0877C7812 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit So I understand it as follows. Simply to put it, no theory has been developed to serve uniformly to all molecules > from the periodic table of elements. Developed theories (similarly to human civilization!) are just improvements to achieve that final goal. To add from (some) experience, B3LYP is still a better alternative for the first (and 2nd or 3rd) row transition metal compounds for both the saturated and unsaturated cases. As noted by respondents, the cited references must be special cases (and not general). “Old” references cite single point calculations, for e.g., CCSD(T)//DFT as a reliable way of getting reliable energetics. However, one must argue that those agreements, while helping the development of theory, are only “accidents”. Only scope is to improve theory as much as we can! Cheers, Giju Kalathingal --------------822BE575768102E0877C7812 Content-Type: text/x-vcard; charset=us-ascii; name="giju.vcf" Content-Transfer-Encoding: 7bit Content-Description: Card for Dr. Giju Thomas Kalathingal Content-Disposition: attachment; filename="giju.vcf" begin:vcard n:Kalathingal;Dr. Giju T. tel;fax:++1-601-979-7823 tel;home:++1-601-979-2749 tel;work:++1-601-979-7824 x-mozilla-html:FALSE url:http://dogstar.duch.udel.edu/gijukt/welcome.html org:;Department of Chemistry version:2.1 email;internet:giju@ccmsi.jsums.edu adr;quoted-printable:;;Jackson State University=0D=0AP.O.Box 17910=0D=0A;Jackson, MS - 39217;;;USA fn:Dr. Giju T. Kalathingal end:vcard --------------822BE575768102E0877C7812-- From chemistry-request@server.ccl.net Tue Feb 12 01:41:28 2002 Received: from kdmail2.netcologne.de (IDENT:mirapoint@[194.8.194.86]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1C6fSc21022 for ; Tue, 12 Feb 2002 01:41:28 -0500 Received: from cosmologic.de (dial-213-168-97-80.netcologne.de [213.168.97.80]) by kdmail2.netcologne.de (Mirapoint) with ESMTP id BLR27737; Tue, 12 Feb 2002 07:41:03 +0100 (CET) Message-ID: <3C68B8F1.F06ADC21@cosmologic.de> Date: Tue, 12 Feb 2002 07:40:49 +0100 From: "Dr. Andreas Klamt" Organization: COSMOlogic GmbH&CoKG X-Mailer: Mozilla 4.7 [de] (WinNT; I) X-Accept-Language: en,pdf MIME-Version: 1.0 To: eugenio llanos , chemistry@ccl.net Subject: Re: CCL:solvation effects over amino acid conformers References: <20020211223440.22832.qmail@web10502.mail.yahoo.com> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit I cannot really answer this question for the solvation methods in Gaussian, but there was a study on this subject by a Danish group: „Conformational analysis of cyclic acidic a-amino acids in aqueous solution - an evaluation of different continuum hydration models." by Peter Aadal Nielsen, Per-Ola Norrby, Jerzy W. Jaroszewski, and Tommy Liljefors, It was intended for JACS. But I think it is published yet only in the thesis of Peter Aadal Nielsen. For several ionic cyclic amino acids the population of several conformations was carefully measured by NMR and the relative poulations were converted to free energy differences. Then different solvation methods have been tested whether they are able to reproduce the free energy differences. Method Solvent rms rms (4 points) Max Dev Model (kJ/mol) (kJ/mol) (kJ/mol) AM1 SM5.4A 4.6 5.6 9.2 PM3 SM5.4P 13.6 16.2 20.5 AM1 SM2.1 7.4 9.0 16.7 HF/6-31+G* C-PCM 3.1 3.8 5.9 HF/6-31+G* PB-SCRF 4.7 5.8 8.8 AMBER* GB/SA 13.2 16.2 24.3 MMFF GB/SA 18.5 19.9 31.4 BP-DFT/TZVP COSMO-RS 2.2 2.6 4.8 COSMO-RS was evaluated as a blind test !!! Here COSMO was done with Turbomole, using BP91 and TZVP basis set. After that the COSMO-RS model was applied, using the program COSMOtherm from COSMOlogic. Regards Andreas -------------------------------------------------------------------------------- Dr. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: 49-2171-73168-1 Fax: ...-9 e-mail: andreas.klamt@cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -------------------------------------------------------------------------------- From chemistry-request@server.ccl.net Tue Feb 12 09:14:56 2002 Received: from mail.chemie.fu-berlin.de (root@[160.45.24.23]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1CEEtc09020 for ; Tue, 12 Feb 2002 09:14:55 -0500 Received: from koala.chemie.fu-berlin.de ([160.45.20.25]) (1479 bytes) by mail.chemie.fu-berlin.de via sendmail with P:esmtp/R:bind_hosts/T:inet_zone_bind_smtp (sender: ) id for ; Tue, 12 Feb 2002 15:14:34 +0100 (CET) (Smail-3.2.0.111) Date: Tue, 12 Feb 2002 15:14:27 +0100 (CET) From: Leticia Gonzalez Herrero To: chemistry@ccl.net Subject: G98: CASSCF and transition dipoles? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CClers, Does any of you know how to compute transition dipole moments between the ground state and electronic excited states using CASSCF in Gaussian98?? CIS or TD-DFT procedures give these values in the output without any extra keyword, but i cannot find it for CASSCF, neither what keyword to add. Of course I posted the question directly to G98, but still no answer... Thank you very much in advance for your tips! Yours, Leticia =-=-=-=-=-=-=-==-=-=-=-=-=-=-=-=-=-=-==-=-=-=-=-=-=-=-=-=-=-=-=-= Dr. Leticia Gonzalez Tel: ()49 30 838 520 97 Freie Universitaet Berlin Fax: ()49 30 838 547 92 Institut fuer Chemie Room: 35.17 Takustrasse 3 leti@chemie.fu-berlin.de D-14195 Berlin http://userpage.chemie.fu-berlin.de/~leti =-=-=-=-=-=-=-==-=-=-=-=-=-=-=-=-=-=-==-=-=-=-=-=-=-=-=-=-=-=-=-= If you find a solution and become attached to it, the solution may become your next problem. From chemistry-request@server.ccl.net Tue Feb 12 14:36:09 2002 Received: from portal.pnl.gov ([130.20.64.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1CJa9c31461 for ; Tue, 12 Feb 2002 14:36:09 -0500 Received: from vscan2.pnl.gov ([130.20.64.141]) by pnl.gov (PMDF V5.2-33 #42505) with SMTP id <01KE6OG4D5TE8WWE3Z@pnl.gov> for CHEMISTRY@ccl.net; Tue, 12 Feb 2002 11:35:20 PST Received: from 130.20.64.160 by vscan2.pnl.gov (InterScan E-Mail VirusWall NT) ; Tue, 12 Feb 2002 11:35:20 -0800 Received: by PNLMSE01.pnl.gov with Internet Mail Service (5.5.2650.21) id <1T7QMZXW>; Tue, 12 Feb 2002 11:35:20 -0800 Date: Tue, 12 Feb 2002 11:35:13 -0800 From: "Windus, Theresa L" Subject: RE: Pb running NWChem To: "'Pascal Boulet'" , CCL Message-id: <29E6E93D92576F4DB85FE89FF2C23F44015DA3ED@pnlmse03.pnl.gov> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset="iso-8859-1" Dear Pascal, It looks like you are using a version 4.0 input deck with a version 3.3 executable. You should probably update your distribution of NWChem (http://www.emsl.pnl.gov/pub/docs/nwchem). Sincerely, Theresa -----Original Message----- From: Pascal Boulet [mailto:P.Boulet@qmul.ac.uk] Sent: Saturday, February 09, 2002 8:55 AM To: CCL Subject: CCL:Pb running NWChem Dear CCLers, I'm a new user of NWChem and I have a problem to run it. Obviously something is wrong in my input file which begins with: start texas echo scratch_dir /tmp/uqpascal/NWCHEM title "texas clay optim" geometry units an zmatrix o1 si2 1 sio2 o3 2 osi3 1 osi2o3 al4 1 alo4 2 alosi4 3 dih4 etc... NWChem dumps correctly the input file into the output file. Then come the copyright information, the job information, the memory information and the directory information sections. All these sections are ok. Then I have the following lines: NWChem Input Module ------------------- ------------------------------------------------------------------------ input_title: title ; 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 5: title "texas clay optim" ------------------------------------------------------------------------ 0:0:input_title: title ; <title>: 0(0) In the error file I only get: 0:0:input_title: title ; <title>: 0(0) system message: Error 0 All ideas about how to solve the problem are welcome. Thanks in advance, Pascal -- Dr. Pascal Boulet Queen Mary, University of London Centre for Computational Science Department of Chemistry Mile End Road London, E1 4NS UK Phone: (+44) (0)20 7882 7759 fax: (+44) (0)20 7882 7794 -= 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 Tue Feb 12 16:47:12 2002 Received: from relay1.scripps.edu ([137.131.200.29]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1CLlBc06332 for <chemistry@ccl.net>; Tue, 12 Feb 2002 16:47:12 -0500 Received: from chagall.scripps.edu (chagall.scripps.edu [137.131.252.60]) by relay1.scripps.edu (8.11.6/TSRI-4.0.2r) with ESMTP id g1CLkoa18085; Tue, 12 Feb 2002 13:46:50 -0800 (PST) Received: from localhost (salsb@localhost) by chagall.scripps.edu (8.9.2/TSRI-3.0) with SMTP id NAA15478; Tue, 12 Feb 2002 13:46:48 -0800 (PST) Date: Tue, 12 Feb 2002 13:46:48 -0800 (PST) From: Fred Salsbury <salsb@scripps.edu> X-Sender: salsb@chagall To: "Dr. Andreas Klamt" <andreas.klamt@cosmologic.de> cc: eugenio llanos <ganufla@yahoo.com>, chemistry@ccl.net Subject: Re: CCL:solvation effects over amino acid conformers In-Reply-To: <3C68B8F1.F06ADC21@cosmologic.de> Message-ID: <Pine.SGI.3.96.1020212134608.14842B-100000@chagall> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id g1CLlCc06333 I believe the citation for this work is: An NMR and ab initio quantum chemical study of acid-base equilibria for conformationally constrained acidic alpha-amino acids in aqueous solution On Nielsen PA, Jaroszewski JW, Norrby PO, Liljefors T JACS 123(9) 2003 March 7 2001 > I cannot really answer this question for the solvation methods in Gaussian, but there was a study on this subject by a Danish > group: > „Conformational analysis of cyclic acidic a-amino acids > in aqueous solution - an evaluation of different continuum hydration models." > by Peter Aadal Nielsen, Per-Ola Norrby, Jerzy W. Jaroszewski, and Tommy Liljefors, > It was intended for JACS. But I think it is published yet only in the thesis of Peter Aadal Nielsen. > > For several ionic cyclic amino acids the population of several conformations was carefully measured by NMR and the relative > poulations were converted to free energy differences. Then different solvation methods have been tested whether they are able to > reproduce the free energy differences. > > Method Solvent rms rms (4 points) Max Dev > Model (kJ/mol) (kJ/mol) (kJ/mol) > AM1 SM5.4A 4.6 5.6 9.2 > PM3 SM5.4P 13.6 16.2 20.5 > AM1 SM2.1 7.4 9.0 16.7 > HF/6-31+G* C-PCM 3.1 3.8 5.9 > HF/6-31+G* PB-SCRF 4.7 5.8 8.8 > AMBER* GB/SA 13.2 16.2 24.3 > MMFF GB/SA 18.5 19.9 31.4 > BP-DFT/TZVP COSMO-RS 2.2 2.6 4.8 > > COSMO-RS was evaluated as a blind test !!! > > > Here COSMO was done with Turbomole, using BP91 and TZVP basis set. After that the COSMO-RS model was applied, using the program > COSMOtherm from COSMOlogic. > > Regards > > Andreas > > -------------------------------------------------------------------------------- > Dr. Andreas Klamt > COSMOlogic GmbH&CoKG > Burscheider Str. 515 > 51381 Leverkusen, Germany > > Tel.: 49-2171-73168-1 Fax: ...-9 > e-mail: andreas.klamt@cosmologic.de > web: www.cosmologic.de > -------------------------------------------------------------------------------- > COSMOlogic > Your Competent Partner for > Computational Chemistry and Fluid Thermodynamics > -------------------------------------------------------------------------------- > > > > -= 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 Tue Feb 12 16:15:46 2002 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1CLFkc05102 for <chemistry@ccl.net>; Tue, 12 Feb 2002 16:15:46 -0500 Received: from gap.cco.caltech.edu (gap.cco.caltech.edu [131.215.139.43]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id QAA09628 for <chemistry@ccl.net>; Tue, 12 Feb 2002 16:15:44 -0500 (EST) Received: (from news@localhost) by gap.cco.caltech.edu (8.9.3/8.9.3) id MAA15507; Tue, 12 Feb 2002 12:59:10 -0800 (PST) To: mlist-chemistry@nntp-server.caltech.edu Path: news From: "Richard P. Muller" <rpm@wag.caltech.edu> Newsgroups: mlist.chemistry,comp.lang.python.announce Subject: tex2gif.py: a latex to gif translator Date: Tue, 12 Feb 2002 12:59:03 -0800 Organization: California Institute of Technology, Pasadena Lines: 30 Message-ID: <3C698217.2FEF0A0@wag.caltech.edu> NNTP-Posting-Host: intel5.wag.caltech.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: Mozilla 4.77 [en] (X11; U; Linux 2.2.14-6.1.1smp i686) X-Accept-Language: en Need an equation for that web page you're putting up? Have something too complex for Microsoft's equation editor? Long for the beauty of LaTeX equations in your PowerPoint presentation? Want to paste a copy of the Schrodinger equation to that letter home to Mom? tex2gif.py is for you: http://www.wag.caltech.edu/home/rpm/projects/tex2gif/ tex2gif.py is a free (GPL) program to pipe equations through latex and some linux utilities to convert the equations into a GIF image. This has only been tested on Linux right now, so I don't know if it runs on other platforms. I hacked it together in a couple of hours over the weekend because I wanted to be able to put pretty equations onto web pages, and am releasing it in the hope that other people will find it useful. Requirements * Python/Tkinter * LaTeX 2e * ghostscript * pnmcrop, pnmscale, and ppmtogif * ee, to preview the resulting gif files More information available at: http://www.wag.caltech.edu/home/rpm/projects/tex2gif/ Rick -- Richard P. Muller, Ph.D. rpm@wag.caltech.edu http://www.wag.caltech.edu/home/rpm From chemistry-request@server.ccl.net Tue Feb 12 10:16:25 2002 Received: from gateway.bioreason.com ([207.108.245.3]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1CFGPc11091 for <chemistry@ccl.net>; Tue, 12 Feb 2002 10:16:25 -0500 Received: by gateway.bioreason.com (Postfix, from userid 200) id 2A79521DD; Tue, 12 Feb 2002 08:15:30 +0000 (/etc/localtime) Received: by bioreason.com via smwrap Version 1.0 id smwrapJd0Oxv; Tue Feb 12 08:14:56 2002 by mailhost.bioreason.com (Postfix) with ESMTP id 35C8B379A; Tue, 12 Feb 2002 08:17:28 +0000 (/etc/localtime) Message-ID: <3C6933AB.D8361B5D@bioreason.com> Date: Tue, 12 Feb 2002 08:24:28 -0700 From: Susan.Bassett@bioreason.com Organization: Bioreason MIME-Version: 1.0 To: <chemistry@ccl.net> Cc: <Susan.Bassett@bioreason.com> Subject: new similarity screening software available Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Bioreason announces the release of its newest module in the ClassPharmer Suite for intelligent screening data analysis. The CompoundSelector module allows analysis of new libraries of compounds against scaffolds of interest learned from an initial screen. As always, class-based reasoning is at the heart of the technology imbedded throughout the Suite, which now includes the CompoundClassifier, ClassViewer, and CompoundSelector. Further information as well as free 30-day trial downloads are now available from our website, www.bioreason.com. Thanks! --Susan Susan I. Bassett, Ph.D. President, Bioreason, Inc. 150 Washington Avenue, Suite 303 Santa Fe, NM 87501 (505) 995-8188 (office)