From chemistry-request@server.ccl.net Fri Jan 4 08:38:17 2002 Received: from myrtle.rtpnc.epa.gov ([134.67.208.33]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g04DcGS27946 for ; Fri, 4 Jan 2002 08:38:16 -0500 Received: from epahub11.rtp.epa.gov (epahub11.rtp.epa.gov [134.67.213.52]) by epamail.epa.gov (PMDF V5.2-32 #42055) with ESMTP id <0GPF00KZV1VA7K@epamail.epa.gov> for chemistry@ccl.net; Fri, 4 Jan 2002 08:37:58 -0500 (EST) Date: Fri, 04 Jan 2002 08:38:01 -0500 From: Moudgal.Chandrika@epamail.epa.gov Subject: RE: QSAR models for pathogens/microbes To: chemistry@ccl.net Message-id: MIME-version: 1.0 X-Mailer: Lotus Notes Release 5.0.6a January 17, 2001 Content-type: text/plain; charset=us-ascii X-MIMETrack: Serialize by Router on EPAHUB11/USEPA/US(Release 5.0.6a |January 17, 2001) at 01/04/2002 08:38:03 AM Hello, I would like to know if there has been any work done in terms of QSAR models for toxins released by pathogens/microbes. If there are any publications in this area, I would appreciate references and also some feed back on the feasibility of this task. Thank you in advance for your time and attention. Chandrika Chandrika J. Moudgal National Center for Environmental Assessment, US EPA 26 W. Martin Luther King Dr., ML 117 Cincinnati, OH 45268 Phone: 513-569-7078 Fax: 513-569-7475 e-mail: moudgal.chandrika@epa.gov From chemistry-request@server.ccl.net Fri Jan 4 11:06:27 2002 Received: from ovlev1.mdche.u-szeged.hu ([160.114.101.231]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g04G6QS31397 for ; Fri, 4 Jan 2002 11:06:26 -0500 Received: from localhost by ovlev1.mdche.u-szeged.hu (5.65v3.2/1.1.10.5/19Nov99-0914AM) id AA04279; Fri, 4 Jan 2002 17:10:11 +0100 Date: Fri, 4 Jan 2002 17:10:11 +0100 (GMT+0100) From: Csaba Hetenyi Reply-To: Csaba Hetenyi To: chemistry@ccl.net Subject: cluster configuration Message-Id: Mime-Version: 1.0 Content-Type: MULTIPART/MIXED; BOUNDARY="0-1215332824-1010160611=:4288" This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. Send mail to mime@docserver.cac.washington.edu for more info. --0-1215332824-1010160611=:4288 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL members, Please, write me your oppinion about the cluster configurations tabulated in the attached file! Your answers will be summarized. Thank you. Best, Csaba _______________________________________ Csaba Hetenyi, M.Sc., Ph.D. student University of Szeged Dept. of Medical Chemistry Addr.:H-6720 Szeged, Dom ter 8, Hungary Tel.: +36-62545147 or: +36-62545136 Fax.: +36-62545971 --0-1215332824-1010160611=:4288 Content-Type: TEXT/PLAIN; charset=US-ASCII; name="config.txt" Content-Transfer-Encoding: BASE64 Content-ID: Content-Description: Q1BVOiAgICAgICAgIEFNRC1YUCAxODAwKyAgIEFNRC1YUCAxODAwKyAgQU1E LVhQIDE4MDArICAgIEktUDQtMTgwMCAgICBJbnRlbFA0LTE4MDANCk1vdGhl ckJvYXJkOiBBc3VzLUE3VjI2Ni1FICBLN1QyNjYgUHJvMiAgIE1TSS1LN1Qy NjZQcm8yICBNU0k2NDUtVWx0cmEgQWJpdC1CRDdtDQpSQU06ICAgICAgICAg MnggNTEyIEREUiAgICAgMnggNTEyIEREUiAgICAyeCA1MTIgRERSICAgICAy eCA1MTIgRERSICAgIDJ4IDUxMiBERFINCg== --0-1215332824-1010160611=:4288-- From chemistry-request@server.ccl.net Fri Jan 4 02:12:12 2002 Received: from mailrelay.netcologne.de ([194.8.194.96]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g047C7S21609 for ; Fri, 4 Jan 2002 02:12:12 -0500 Received: from cosmologic.de (dial-213-168-64-144.netcologne.de [213.168.64.144]) by mailrelay.netcologne.de (8.11.6/8.11.6) with ESMTP id g047BxN03852; Fri, 4 Jan 2002 08:12:00 +0100 (MET) Message-ID: <3C35561C.BB230F5B@cosmologic.de> Date: Fri, 04 Jan 2002 08:13:32 +0100 From: "Dr. Andreas Klamt" Organization: COSMOlogic GmbH&CoKG X-Mailer: Mozilla 4.7 [de] (Win98; I) X-Accept-Language: en,pdf MIME-Version: 1.0 To: "Shobe, Dave" CC: "'Teodorico Ramalho'" , "'CCL'" Subject: Re: CCL:prediction of DeltaG (solv) from octanol References: <157A51F55AAAD3119CD70008C7B1629D01C157EF@lvlxch01.unitedcatalysts.com> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dave, you may be right. But COSMO-RS, which is a combination of a dielectric continuum model with a statistical thermodynamic approach can very well handle octanol and even much more complicated solvents and solvent mixtures. Andreas "Shobe, Dave" schrieb: > > What you need is the dielectric constant for 1-octanol. > > But (and this is for general CCL consumption) I am a bit skeptical that > dielectric-continuum models are useful for surfactantlike solvents such as > 1-octanol. Any comments? > --David Shobe > Süd-Chemie Inc. > phone (502) 634-7409 > fax (502) 634-7724 > email dshobe@sud-chemieinc.com > > Don't bother flaming me: I'm behind a firewall. > > > > -----Original Message----- > From: Teodorico Ramalho [mailto:teo@epq.ime.eb.br] > Sent: Friday, December 28, 2001 8:27 PM > To: chemistry@ccl.net > Subject: CCL:prediction of DeltaG (solv) from octanol > > Hi CCL's, > > I would like of make solvation calculation utilised PCM model with G98w, > OCTANOL 1. This solvent is not defined to this type calculation. I used > keyword: EPS to define dielectric constant and RSOLV to define solvent > radius of ocatanol. However, the DeltaG (solv) no was calculed. Anybory know > how I make to obtain DeltaG (solv) to some molecules in octanol with pcm > model from G98 rev A11. > > Thank you for help me. > > With kind regards, > > Teodorico C. Ramalho. > > -= 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 -- -------------------------------------------------------------------------------- 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 Fri Jan 4 20:15:51 2002 Received: from mxout1.cac.washington.edu ([140.142.32.5]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g051FoS13336 for ; Fri, 4 Jan 2002 20:15:50 -0500 Received: from mailhost2.u.washington.edu (mailhost2.u.washington.edu [140.142.33.2]) by mxout1.cac.washington.edu (8.12.1+UW01.12/8.12.1+UW01.12) with ESMTP id g051Fn2N002413 for ; Fri, 4 Jan 2002 17:15:49 -0800 Received: from donald ([128.95.128.116]) by mailhost2.u.washington.edu (8.12.1+UW01.12/8.12.1+UW01.12) with SMTP id g051FmYE015479 for ; Fri, 4 Jan 2002 17:15:49 -0800 From: "Carsten Detering" To: Subject: Autodock/gawk scripts dpf3gen, gpf3gen Date: Sat, 5 Jan 2002 02:05:33 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 hello autodockers, i am more or less new to that program and installed it only two months ago. now when i tried to create a gpf or dpf file using the mkdpf3 or mkgpf3 files, i always get an error message like this: ____________________________________________________________________________ ____ mkgpf3 Version 3.0.4 (C) 1999, Garrett Morris, TSRI. Ligand = "campher.pdbq", Macromolecule = "2cpp.pdbqs". Making "2cpp.gpf", based on the atom types found in "campher.pdbq" gawk: /accounts5/detering/AutoDock/dist305/share//gpf3gen.awk:1077: fatal: cannot open file `campher.pdbq' for reading (No such file or directory) Cannot open campher.pdbq: No such file or directory Source line number 5 /gridcenter - Out of range Cannot open xx02: No such file or directory Completed making grid parameter file: "2cpp.gpf" ____________________________________________________________________________ ____ or this ____________________________________________________________________________ ____ mkdpf3 (C) 1999, Garrett Morris, TSRI. Ligand = "campher.pdbq", Macromolecule = "2cpp.pdbqs". Making "campher.2cpp.dpf", based on the atom types found in "campher.pdbq" ...Using "dpf3gen". gawk: /accounts5/detering/AutoDock/dist305/share//dpf3gen.awk:1036: fatal: cannot open file `campher.pdbq' for reading (No such file or directory) Sorry, I could not create campher.2cpp.dpf ____________________________________________________________________________ ____ ____________________________________________________________________________ ____ mkdpf3 (C) 1999, Garrett Morris, TSRI. Ligand = "campher.pdbq", Macromolecule = "2cpp.pdbqs". Making "campher.2cpp.dpf", based on the atom types found in "campher.pdbq" ...Using "dpf3gen". gawk: /accounts5/detering/AutoDock/dist305/share//dpf3gen.awk:1036: fatal: cannot open file `campher.pdbq' for reading (No such file or directory) Sorry, I could not create campher.2cpp.dpf ____________________________________________________________________________ ____ the environment variable is set correctly, since other scripts work well. even when i copy the two pdbq and pdbqs files in the share directory (i.e. where the dpf3gen and gpf3gen files are located), the erro message occurs. can anybody help me with that problem? thanks a lot, carsten detering carsten detering, ph.d. university of washington seattle, wa 98195 detering@u.washington.edu From chemistry-request@server.ccl.net Fri Jan 4 12:30:34 2002 Received: from pharma.ethz.ch ([130.60.204.15]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g04HUXS00851 for ; Fri, 4 Jan 2002 12:30:33 -0500 Received: from pharma.ethz.ch (unkel.ethz.ch [129.132.117.164]) by pharma.ethz.ch (8.9.2/8.9.2) with ESMTP id SAA18433; Fri, 4 Jan 2002 18:47:36 +0100 (CET) Message-ID: <3C35E6F7.30988346@pharma.ethz.ch> Date: Fri, 04 Jan 2002 18:31:35 +0100 From: "C. Klein" X-Mailer: Mozilla 4.78 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: Csaba Hetenyi CC: chemistry@ccl.net Subject: Re: CCL:cluster configuration References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, do you want to use those machines for ab initio stuff, classical MD, or what else? One word of caution concerning athlons: one of our athlon machines failed after 6 months; CPU destroyed, possibly because of overheating. Athlons can become quite hot, as well as the I/O (e.g. southbridge) chips. Some MBs have extra fans for the southbridge. Get good cooling and good warranty conditions. Regards, C.K. Csaba Hetenyi wrote: > > Dear CCL members, > > Please, write me your oppinion about the cluster configurations > tabulated in the attached file! > Your answers will be summarized. > Thank you. > Best, > Csaba > > _______________________________________ > Csaba Hetenyi, M.Sc., Ph.D. student > University of Szeged > Dept. of Medical Chemistry > Addr.:H-6720 Szeged, Dom ter 8, Hungary > Tel.: +36-62545147 or: +36-62545136 > Fax.: +36-62545971 > > ------------------------------------------------------------------------ > CPU: AMD-XP 1800+ AMD-XP 1800+ AMD-XP 1800+ I-P4-1800 IntelP4-1800 > MotherBoard: Asus-A7V266-E K7T266 Pro2 MSI-K7T266Pro2 MSI645-Ultra Abit-BD7m > RAM: 2x 512 DDR 2x 512 DDR 2x 512 DDR 2x 512 DDR 2x 512 DDR -- Dr. C. Klein; cklein(at)pharma.ethz.ch Dept. of Applied Biosciences, Pharmaceutical Chemistry Swiss Federal Institute of Technology / ETH Zuerich Winterthurerstr. 190 CH-8057 Zuerich Phone: +41 1 6356062 FAX : +41 1 6356884 From chemistry-request@server.ccl.net Fri Jan 4 12:54:09 2002 Received: from alcides.host4u.net ([216.71.64.98]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g04Hs9S01314 for ; Fri, 4 Jan 2002 12:54:09 -0500 Received: from saturn.simbiosys.ca (CPE0020af6deab6.cpe.net.cable.rogers.com [24.43.18.40]) by alcides.host4u.net (8.11.6/8.11.6) with ESMTP id g04Hq4V02404; Fri, 4 Jan 2002 11:52:04 -0600 Received: from simbiosys.ca (pluto.simbiosys.ca [192.168.213.1]) by saturn.simbiosys.ca (Postfix) with ESMTP id 7DAB59F0; Fri, 4 Jan 2002 12:53:44 -0500 (EST) Sender: aniko@simbiosys.ca Message-ID: <3C35EC28.1A5DB446@simbiosys.ca> Date: Fri, 04 Jan 2002 12:53:44 -0500 From: Aniko Simon Organization: SimBioSys Inc. X-Mailer: Mozilla 4.78 [en] (X11; U; Linux 2.4.8-26mdksmp i686) X-Accept-Language: en MIME-Version: 1.0 To: Csaba Hetenyi Cc: chemistry@ccl.net Subject: Re: CCL:cluster configuration References: Content-Type: multipart/mixed; boundary="------------B54A0907D3BC01B9F358DA05" This is a multi-part message in MIME format. --------------B54A0907D3BC01B9F358DA05 Content-Type: text/plain; charset=iso-8859-2 Content-Transfer-Encoding: 7bit Hi Csaba, Some info on the AMD/P4 comparison is attached. source: www.ultinet.ca Regards, Aniko Csaba Hetenyi wrote: > Dear CCL members, > > Please, write me your oppinion about the cluster configurations > tabulated in the attached file! > Your answers will be summarized. > Thank you. > Best, > Csaba -- Aniko Simon Ph.D. t: (416) 741 4263 e: aniko@simbiosys.ca w: http://www.simbiosys.ca/ --------------B54A0907D3BC01B9F358DA05 Content-Type: image/gif; name="amdin.gif" Content-Transfer-Encoding: base64 Content-Disposition: inline; filename="amdin.gif" 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