From chemistry-request@server.ccl.net Thu Dec 14 01:18:01 2000 Received: from mail.iitk.ac.in ([210.212.54.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA22223 for ; Thu, 14 Dec 2000 01:17:58 -0500 Received: from qasid.cc.iitk.ac.in (qasid.cc.iitk.ac.in [172.31.1.16]) by mail.iitk.ac.in (8.9.2/8.9.2) with ESMTP id LAA03490 for ; Thu, 14 Dec 2000 11:51:03 +0530 (IST) Received: from mailer.cc.iitk.ac.in (IDENT:ranjan@mailer.cc.iitk.ac.in [172.31.1.15]) by qasid.cc.iitk.ac.in (8.9.2/8.9.2) with ESMTP id LAA22885 for ; Thu, 14 Dec 2000 11:40:00 +0530 (IST) Date: Thu, 14 Dec 2000 11:46:07 +0530 (IST) From: "97104 Chinmoy Ranjan UG(CHM)." X-Sender: ranjan@mailer.cc.iitk.ac.in To: chemistry@ccl.net Subject: facing a problem in autodock3.0 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I am newly working on autodock.While trying to compile autogrid in the dist305/src/autogrid directory I am facing problem. The file main.c in this directory has a undefined parameter XYZ. How is this XYZ to be defined? Any user of autodock is requested to tell me this. thank you. CHINMOY RANJAN From chemistry-request@server.ccl.net Thu Dec 14 06:00:19 2000 Received: from hartree.chem.kuleuven.ac.be (hartree.quantchem.kuleuven.ac.be [134.58.49.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA23499 for ; Thu, 14 Dec 2000 06:00:18 -0500 Received: from localhost (ken@localhost) by hartree.chem.kuleuven.ac.be (8.9.0/8.9.0) with ESMTP id MAA55706 for ; Thu, 14 Dec 2000 12:01:19 +0100 Date: Thu, 14 Dec 2000 12:01:19 +0100 (NFT) From: Ken Somers To: chemistry@ccl.net Subject: CHARMM: "image" failure Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I am having some troubles with the image function in CHARMM. I am using version c27b3, compiled for linux with the gnu compiler. I tried the tutorial (exercise 2) on the following site: http://www.ch.embnet.org/MD_tutorial/pages/tocex.html and I tried the c20test/tipstest.inp. In both cases the run failed when executing the energy calculations. After removal of the image function the energy calculations functioned. Could you please tell me wether this is a known bug, or wether I am doing something wrong? Possible contact adresses for this kind of problem are also handy. Thanks. Ken Somers ken.somers@chem.kuleuven.ac.be From chemistry-request@server.ccl.net Thu Dec 14 08:00:18 2000 Received: from mailrelay2.lrz-muenchen.de (mailrelay2.lrz-muenchen.de [129.187.254.102]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA24826 for ; Thu, 14 Dec 2000 08:00:12 -0500 Received: from olymp.cup.uni-muenchen.de by mailrelay2.lrz-muenchen.de; Thu, 14 Dec 2000 14:00:01 +0100 Received: by olymp.cup.uni-muenchen.de (AIX 3.2/UCB 5.64/4.03) id AA15615; Thu, 14 Dec 2000 13:59:49 +0100 Date: Thu, 14 Dec 2000 13:59:48 +0100 (MET) From: Stefan Seidler To: CHEMISTRY@ccl.net Cc: asmasomy@mum.mans.eun.eg Subject: Re: Aminothiazole x-ray data Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > Could any one give me or point me to a reference/database (free) > where I can find the x-ray data for aminothiazole or 2-aminothiazole. Small molecule x-ray structures can be found in the CSD (Cambridge Structural Database, http://www.ccdc.cam.ac.uk/prods/csd/csd.html), but its not free. The entry for 2-aminothiazol is named BAWKEP1001. I have attached the coordinates in MDL molfile format. Regards, Stefan mailto:Stefan.Seidler@cup.uni-muenchen.de BAWKEP1001 -MTS- 12141001338 0 0.00000 0.00000 0 10 10 0 0 0 0 0 0 0 0 1 V2000 3.7830 2.9780 10.1080 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 4.2060 8.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 4.6810 9.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 4.0680 10.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 3.1520 10.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 4.5870 8.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9490 4.2880 10.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 2.6480 11.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 5.1430 7.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 4.2470 7.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 7 4 1 0 0 0 0 4 5 2 0 0 0 0 8 5 1 0 0 0 0 5 1 1 0 0 0 0 2 6 1 0 0 0 0 9 6 1 0 0 0 0 10 6 1 0 0 0 0 M END > (BAWKEP1001) BAWKEP1001 $$$$ From chemistry-request@server.ccl.net Thu Dec 14 05:08:31 2000 Received: from wrzx07.rz.uni-wuerzburg.de (wrzx07.rz.uni-wuerzburg.de [132.187.1.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA23290 for ; Thu, 14 Dec 2000 05:08:31 -0500 Received: from wocx61.chemie.uni-wuerzburg.de (root@wocx61.chemie.uni-wuerzburg.de [132.187.64.61]) by wrzx07.rz.uni-wuerzburg.de (8.8.8/8.8.8/uniwue-MM-1.02) with ESMTP id LAA23944 for ; Thu, 14 Dec 2000 11:08:22 +0100 (MET) Received: from chemie.uni-wuerzburg.de (rummey@localhost [127.0.0.1]) by wocx61.chemie.uni-wuerzburg.de (8.9.3/8.9.3/uniwue-C-1.0) with ESMTP id MAA17711 for ; Thu, 14 Dec 2000 12:08:14 +0100 Sender: rummey@chemie.uni-wuerzburg.de Message-ID: <3A38AA1E.693669AF@chemie.uni-wuerzburg.de> Date: Thu, 14 Dec 2000 12:08:14 +0100 From: Christian Rummey X-Mailer: Mozilla 4.72 [en] (X11; I; Linux 2.4.0-test9 i686) X-Accept-Language: de, en MIME-Version: 1.0 To: "CHEMISTRY@ccl.net" Subject: Any Comments on :[Fwd: CCL:First book on Pharmacophores is out] Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit hi outthere, some time ago (round april 2000) this message was postet to the CCL, and I wonder if anyone owns or has access to this book. I'd very much appreciate any comments on it, because it sounds quite interesting to me, however - always the same - it is not that cheap ;) thanks a lot, c. "Osman F. Guner" wrote: > > The book entitiled "Pharmacophore Perception, Development, and Use in > Drug Design" has been released . It should appear in Barnes & Noble > and Amazon sites shortly. Meanwhile you can contact the publisher for > a copy at info@iul-press.com > > Below is the Table of Contents... > > Preface O.F.Güner > Part I: The Origins of Pharmacophore Research > 1. Evolution of the Pharmacophore Concept in Pharmaceutical Research > P.Gund > Part II: Analog-Based Pharmacophores > 2. Manual Pharmacophore Generation: Visual Pattern Recognition > O.F.Güner > 3. Pharmacophore Definition Using the Active Analog Approach > D.D.Beusen, G.R.Marshall > Automated Pharmacophore Development Systems > 4. DISCO: What We Did Right and What We Missed Y.C.Martin > 5. HipHop: Pharmacophores Based on Multiple Common-Feature Alignments > O.A.Clement, A.T.Mehl > 6. GASP: Genetic Algorithm Superposition Program G.Jones, P.Willett, > R.C.Glen > 7. Exploring Pharmacophores with Chem-X S.J.Cato > Predictive Model Development - 3D QSAR > 8. Apex-3D: Activity Prediction Expert System with 3D QSAR > E.R.Vorpagel, V.E.Golander > 9. Pharmacophore Models and Comparative Molecular Field Analysis > (CoMFA) R.D.Clark, J.M.Leonard, A.Strizhev > 10. HypoGen: An Automated System for Generating Predictive 3D > Pharmacophore Models H.Li, J.M.Sutter, R.Hoffmann > Applications in Drug Design > 11. Metric for Analyzing Hit Lists and Pharmacophores O.F.Güner, > D.R.Henry > 12. Strategies in Database Mining and Pharmacophore Development > O.F.Güner, M.Waldman, R.Hoffmann, J-H.Kim > 13. Pharmacophore Modeling by Automated Methods: Possibilities and > Limitations M.Langgård, B.Bjørnholm, K.Gundertofte > 14. Database Mining Using Pharmacophore Models to Discover Novel > Structural Prototypes J.J.Kaminski, D.F.Rane, M.L.Rothofsky > 15. Predicting Drug-Drug Interactions in Silico using Pharmacophores: > A Paradigm for the Next Millenium S.Ekins, B.J.Ring, G.Bravi, > J.H.Wikel, S.A.Wrighton > 16. Feature-Based Pharmacophores: Applications to Some Biological > Systems R.Hoffmann, H.Li, T.Langer > 17. The Design and Pharmacophore Definition of Retinoid-X-Receptor > Specific Ligands S.K.White > Part III: Receptor-Based Pharmacophores > 18. Receptor-based Pharmacophore Perception and Modeling > C.M.Venkatachalam, P.Kirchhoff, M.Waldman > 19. Pharmacophore-Based Molecular Docking B.E.ThomasIV, > D.Joseph-McCarthy, J.C.Alvarez > Applications in Drug Design > 20. The Use of Multiple Excluded Volumes Derived from X-Ray > Crystallographic Structures in 3D Database Searching and 3D-QSAR > M.Gillner, P.Greenidge > 21. Docking-Derived Pharmacophores from Models of Receptor-Ligand > Complexes R.Griffith, J.B.Bremner, B.Coban > 22. Technique for Developing a Pharmacophore Model That Accommodates > Inherent Protein Flexibility: An Application to HIV-1 Integrase > K.M.Masukawa, H.A.Carlson, J.A.McCammon > Part IV: New Algorithms in Pharmacophore Development > 23. Pharmacophores Derived from the 3D Substructure Perception > S.Handshuh, J.Gasteiger > 24. The Electron-Conformational Method of Identification of > Pharmacophore and Anti-Pharmacophore Shielding I.B.Bersuker, > S.Bahceci, J.E.Boggs > 25. Development and Optimization of Property-Based Pharmacophores > A.G.Ozkabak, M.A.Miller, D.R.Henry, O.F.Güner > 26. Effect of Variable Weights and Tolerances on Predictive Model > Generation J.M.Sutter, O.F.Güner, R.Hoffmann, M.Waldman > Part V: The Future of Pharmacophore Research > 27. Future Directions in Pharmacophore Discovery J.H.VanDrie > > --- > Osman F. Güner, Ph.D. > Director, Lead Identification & Optimization > Molecular Simulations Inc. (858) 799-5341 > osman@msi.com http://www.msi.com -- Christian Rummey, Dipl. Chem. Institut fuer Organische Chemie, Universitaet Wuerzburg mailto:rummey@chemie.uni-wuerzburg.de registered linux user #92917 From chemistry-request@server.ccl.net Thu Dec 14 08:16:09 2000 Received: from cqf.co.cu (qmailr@cqf.co.cu [63.170.172.34]) by server.ccl.net (8.8.7/8.8.7) with SMTP id IAA24933 for ; Thu, 14 Dec 2000 08:16:06 -0500 Received: (qmail 3569 invoked from network); 14 Dec 2000 14:10:03 -0000 Received: from unknown (HELO pdc.cqf.co.cu) (10.1.10.2) by cqf.co.cu with SMTP; 14 Dec 2000 14:10:03 -0000 Received: from padrongj (MOD-1 [10.1.10.26]) by pdc.cqf.co.cu with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.1960.3) id YXA85Y3L; Thu, 14 Dec 2000 08:17:36 -0500 Message-ID: <003901c065d8$59e82020$1a0a010a@padrongj> From: "Juan Alexander Padron Garcia" To: "PDBlist" , "rasmol" , "CCL" Subject: Help with Homology SWISS-MODEL Date: Thu, 14 Dec 2000 08:15:45 -0600 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0036_01C065A6.0F247D40" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 This is a multi-part message in MIME format. ------=_NextPart_000_0036_01C065A6.0F247D40 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear CCLs: I have obtain a homology model of a protein of unknown structure using = SWISS-MODEL, but I would like to validate the method in order to see if = it works OK on this type of protein family. I think that the best way = will be modeling a known structure of the family and finding the rmsd of = the model with the real one, but I will need to tell to the program to = ignore that PDB file from the RCSB. Is there a way to do that? Is there = any program that could do it? Any suggestions will be appreciated and = sumarized. Best Regards, Juan Alexander Padron Garcia Molecular Modeling Laboratories Pharmaceutical Chemistry Center La Havana, Cuba ------=_NextPart_000_0036_01C065A6.0F247D40 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear CCLs:
 
I have obtain a homology model of a = protein of=20 unknown structure using SWISS-MODEL, but I would like to validate the = method in=20 order to see if it works OK on this type of protein family. I think that = the=20 best way will be modeling a known structure of the family and finding = the rmsd=20 of the model with the real one, but I will need to tell to the program = to ignore=20 that PDB file from the RCSB. Is there a way to do that? Is there any = program=20 that could do it? Any suggestions will be appreciated and=20 sumarized.
 
Best Regards,
Juan Alexander Padron = Garcia
Molecular Modeling = Laboratories
Pharmaceutical Chemistry = Center
La Havana, = Cuba
------=_NextPart_000_0036_01C065A6.0F247D40-- From chemistry-request@server.ccl.net Thu Dec 14 12:53:49 2000 Received: from meisex01.meis.dk (mailgate.mem.dk [195.215.39.181]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA26168 for ; Thu, 14 Dec 2000 12:53:48 -0500 Received: by meisex01.meis.dk with Internet Mail Service (5.5.2650.21) id ; Thu, 14 Dec 2000 18:53:30 +0100 Message-ID: From: "Thomsen, Marianne" To: "'chemistry@ccl.net'" Subject: hcmolfix Date: Thu, 14 Dec 2000 18:53:34 +0100 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain; charset="iso-8859-1" Hello, I am using HyperChem for semi-empirical calculations, but need my structures in mol-format. As there are some problems with in output mol-format that HyperChem produces, I have downloaded the hcmolfix.exe program produced by Hypercube, Inc. I am wondering if anyone know how to run this programme automatically on several mol-files, around 800, in my case. It is possible to run the program from dosshell just writing "hcmolfix unfixedfilname.mol > fixedfilename.mol" for one mol-file at a time. I have tried the MS-DOS command "FOR in (c\:FILES\*.mol) DO hcmolfix" to run the programme on a set of files, but it is not working. Can anyone help? Sincerely Yours, Marianne Thomsen Marianne Thomsen, M.Sc. National Environmental Research Institute Dep. of Environmental Chemistry Frederiksborgvej 399 4000 Roskilde Denmark Phone: +45 46301358 Fax: +45 46301114 E-mail: mth@dmu.dk From chemistry-request@server.ccl.net Thu Dec 14 13:27:13 2000 Received: from student.unife.it (student.unife.it [192.167.219.6]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA26367 for ; Thu, 14 Dec 2000 13:27:13 -0500 Received: from localhost by student.unife.it (8.8.8/1.1.22.3/15Jul99-1210PM) id TAA0000005049; Thu, 14 Dec 2000 19:26:59 +0100 (MET) Date: Thu, 14 Dec 2000 19:26:59 +0100 (MET) From: " FORLANI ROBERTO / CHIMICA (N. ORD.)" To: chemistry@ccl.net Subject: Linda on AMD & alternative Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, I'm a chemistry student interested in running G98 on a beowulf cluster (AMD K7, redhat 6.2). Before buying a G98 license we'd like to run successfully Linda on this CPU. Is there someone who has experience on this kind of platform? To your knowledge does it exist any alternative to Linda? I've read something about the possibility to use MPI, in particular over dual processors motherboards (it was a commercial site but I missed the address), any help will be appreciate. Best regards, Roberto Forlani -- Department of Chemistry University of Ferrara From chemistry-request@server.ccl.net Thu Dec 14 15:01:37 2000 Received: from oc30.uni-paderborn.de (oc30.uni-paderborn.de [131.234.240.90]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA26812 for ; Thu, 14 Dec 2000 15:01:36 -0500 Received: from localhost (cpilger@localhost) by oc30.uni-paderborn.de (SGI-8.9.3/8.9.3) with ESMTP id VAA92154; Thu, 14 Dec 2000 21:44:35 +0100 (CET) Date: Thu, 14 Dec 2000 21:44:35 +0100 From: Christian Pilger To: CHEMISTRY@ccl.net cc: amber@cgl.ucsf.edu Subject: parameters for AMBER In-Reply-To: <3A38AA1E.693669AF@chemie.uni-wuerzburg.de> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear AMBER-users, is there somebody willing to share the following parameters with me: bond: CA-OS angle: CA-CA-OS CA-CT-CM CA-CT-HP CA-CT-N3 CA-OS-CT CT-CM-HA CT-CT-CM CM-CT-CT CM-CT-H1 CM-CT-OH HA-CM-CT dihedral: CA-CA-OS-CT Every help is welcome. Sorry for multiple posting. Regards, Christian ----------------------------------------------------------------- Dr. Christian Pilger Istituto di Strutturistica Chimica "Giordano Giacomello" C.N.R. - Sezione di Trieste Area Science Park - Basovizza Strada Statale 14 - Km. 163.5 I-34012 Trieste/Italy Tel.: +39+040+226881 Fax : +39+040+9221126 e-mail: cpilger@oc30.uni-paderborn.de ----------------------------------------------------------------- From chemistry-request@server.ccl.net Thu Dec 14 10:05:06 2000 Received: from postoffice.mail.cornell.edu (postoffice.mail.cornell.edu [132.236.56.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA25524 for ; Thu, 14 Dec 2000 10:05:05 -0500 Received: from cornell.edu (phobos.mbg.cornell.edu [128.84.203.151]) by postoffice.mail.cornell.edu (8.9.3/8.9.3) with ESMTP id KAA10837 for ; Thu, 14 Dec 2000 10:04:54 -0500 (EST) Sender: richard@cornell.edu Message-ID: <3A38E24C.E589198E@cornell.edu> Date: Thu, 14 Dec 2000 10:07:56 -0500 From: Richard Gillilan Reply-To: reg8@cornell.edu X-Mailer: Mozilla 4.75 [en] (X11; U; Linux 2.2.16-3 i686) X-Accept-Language: en MIME-Version: 1.0 CC: chemistry@ccl.net Subject: CCL:CNS/CCP4 etc now on MacOS X References: <3A2E4AE1.399F3A8E@lauca.usach.cl> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Michael Love here at Cornell has ported a number of crystallography-related programs to MacOS X/Darwin. If you are interested, I suggest you check out his web site: http://gnu-darwin.sourceforge.net/gdc/mol.html Richard Gillilan MacCHESS/Molecular Biology & Genetics Cornell University From chemistry-request@server.ccl.net Thu Dec 14 12:35:18 2000 Received: from mail.virginia.edu (mail.Virginia.EDU [128.143.2.9]) by server.ccl.net (8.8.7/8.8.7) with SMTP id MAA26087 for ; Thu, 14 Dec 2000 12:35:18 -0500 Received: from unix.mail.virginia.edu by mail.virginia.edu id aa24670; 14 Dec 2000 12:35 EST Received: from patch2 (bootp-44-24.bootp.Virginia.EDU [128.143.44.24]) by unix.mail.Virginia.EDU (8.9.3/8.9.3) with SMTP id MAA53610 for ; Thu, 14 Dec 2000 12:34:48 -0500 Message-Id: <3.0.6.32.20001214123153.008cb850@unix.mail.virginia.edu> X-Sender: ps2t@unix.mail.virginia.edu X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Thu, 14 Dec 2000 12:31:53 -0500 To: chemistry@ccl.net From: Pornthep Sompornpisut Subject: omit non-bonded energy in Amber 6 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Colleagues, I have a technical question regarding to Amber 6. Is there any ways to turn off either the electrostatic energy calculations or the vdW energy calculations or both in sander module? My intention is that the calculated energy will be contributed by the bonding interactions and distance restrained penalty. Any comments are appreciate. Thep ======================================================================= Pornthep Sompornpisut, Ph.D Postdoctoral Fellow Department of Physiology University of Virginia Tel: 804-924-5473 Fax: 804-982-1616 Email:ps2t@virginia.edu ======================================================================= From chemistry-request@server.ccl.net Thu Dec 14 14:34:16 2000 Received: from catios.udea.edu.co (catios.udea.edu.co [200.24.20.180]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA26637 for ; Thu, 14 Dec 2000 14:27:18 -0500 Received: from labqca151 (prof-ccias-exac1-052.udea.edu.co [200.24.17.75]) by catios.udea.edu.co (8.9.3/8.9.3) with SMTP id LAA26638 for ; Thu, 14 Dec 2000 11:41:23 -0500 Message-ID: <003701c065ed$b9b86d60$4b1118c8@udea.edu.co> From: "Alejandro Montoya" To: "CCL list" Subject: On tendencies in Computational chemistry Date: Thu, 14 Dec 2000 11:48:45 -0500 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0034_01C065C3.D07DB020" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 This is a multi-part message in MIME format. ------=_NextPart_000_0034_01C065C3.D07DB020 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hello CCL users, As far as I know, in the book "Reviews in computational chemistry" year = 1996, there is information on tendencies in computational chemistry and = how it is spread all over the world. =20 I would be glad if someone may let me know if there is updated = information on this topic and where can I look for it. Is there a web = page where this information is updated? Thanks a lot. Alejandro =20 ______________________________ Alejandro Montoya Ph.D Student University of Antioquia AA1226 Phone:+4-2105659 Colombia ______________________________ ------=_NextPart_000_0034_01C065C3.D07DB020 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hello CCL users,
 
As far as I know, in the book "Reviews = in=20 computational chemistry" year 1996, there is information on = tendencies in=20 computational chemistry and how it is spread all over the=20 world.  
 
I would be glad if = someone may let=20 me know if there is updated information on this topic and = where can I=20 look for it.  Is there a web page where this information is=20 updated?
 
Thanks a lot.
Alejandro   
______________________________
Alejandro=20 Montoya
Ph.D Student
University of=20 Antioquia
AA1226
Phone:+4-2105659
Colombia
__________________= ____________
------=_NextPart_000_0034_01C065C3.D07DB020-- From chemistry-request@server.ccl.net Thu Dec 14 14:53:36 2000 Received: from cheetah.it.wsu.edu (root@cheetah.it.wsu.edu [134.121.1.8]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA26748 for ; Thu, 14 Dec 2000 14:53:31 -0500 Received: from ucis (ucis.chem.wsu.edu [134.121.41.180]) by cheetah.it.wsu.edu (8.9.3/8.9.3) with SMTP id LAA13256; Thu, 14 Dec 2000 11:52:03 -0800 (PST) Message-ID: <001301c06607$51d10170$b4297986@chem.wsu.edu> From: "Phillip D. Matz" To: " FORLANI ROBERTO / CHIMICA \(N. ORD.\)" , References: Subject: Re: CCL:Linda on AMD & alternative Date: Thu, 14 Dec 2000 11:51:58 -0800 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.3018.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.3018.1300 Hi Roberto! Here in the Chemistry Dept. at Washington State University we have two Athlon beowulfs running G98 and Linda on RH6.2. I'd be more than happy to help you get your system up and running. To my knowledge Gaussian, Inc. does not support any other internode communication protocols for Linux, although I have heard that a research group in Spain has g98 running on MPI. Drop me a line and we'll talk about this more. Respectfully, Phillip Matz matz@wsunix.wsu.edu ----- Original Message ----- From: " FORLANI ROBERTO / CHIMICA (N. ORD.)" To: Sent: Thursday, December 14, 2000 10:26 AM Subject: CCL:Linda on AMD & alternative > Hi all, > I'm a chemistry student interested in running G98 on a beowulf > cluster (AMD K7, redhat 6.2). Before buying a G98 license we'd > like to run successfully Linda on this CPU. > Is there someone who has experience on this kind of platform? > To your knowledge does it exist any alternative to Linda? > I've read something about the possibility to use MPI, in > particular over dual processors motherboards (it was a commercial site but > I missed the address), any help will be appreciate. > > Best regards, > > Roberto Forlani > > -- > Department of Chemistry > University of Ferrara > > > > -= 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 > > > > >