From chemistry-request@server.ccl.net Tue Jun 11 02:19:20 2002 Received: from pharmacy.pharm.usyd.edu.au ([129.78.154.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5B6JJk10098 for ; Tue, 11 Jun 2002 02:19:19 -0400 Received: from [129.78.154.44] (pc-012.pharm.usyd.edu.au [129.78.154.44]) by pharmacy.pharm.usyd.edu.au (8.11.3/8.11.0.Beta1) with ESMTP id g5B6IvG07556 for ; Tue, 11 Jun 2002 16:19:17 +1000 (EST) User-Agent: Microsoft-Outlook-Express-Macintosh-Edition/5.02.2022 Date: Tue, 11 Jun 2002 16:20:16 +1000 Subject: Preparing Mol2 files for DOCK From: Michael Ivery To: Message-ID: Mime-version: 1.0 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit I am trying to convert pdbq files I have used for docking studies with Autodock, to mol2 files suitable for use by GRID leading to ultimate use by DOCK 4.0.1. I have tried Babel and have had no luck both in preserving the charges and getting a file recognisable by DOCK. Any suggestions would be appreciated. Best Wishes Michael Ivery From chemistry-request@server.ccl.net Tue Jun 11 10:19:26 2002 Received: from igc.phys.chem.ethz.ch ([129.132.218.130]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5BEJPk17083 for ; Tue, 11 Jun 2002 10:19:25 -0400 Received: from igc.phys.chem.ethz.ch (humagne [129.132.218.162]) by igc.phys.chem.ethz.ch (8.11.4/8.11.4) with ESMTP id g5BEJLx25437 for ; Tue, 11 Jun 2002 16:19:21 +0200 (MEST) Sender: portmann@igc.phys.chem.ethz.ch Message-ID: <3D0606E9.7CDDB7E5@igc.phys.chem.ethz.ch> Date: Tue, 11 Jun 2002 16:19:21 +0200 From: Stefan Portmann X-Mailer: Mozilla 4.76 [en] (X11; U; SunOS 5.8 sun4u) X-Accept-Language: en MIME-Version: 1.0 To: CCL Subject: WATOC'02: Last Call for Participation! Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Madam or Sir --- 6th WORLD CONGRESS --- --- OF THEORETICALLY ORIENTED CHEMISTS (WATOC'02) --- August 4-9, 2002, Palazzo dei Congressi, Lugano, Switzerland More than 100 talks and over 400 poster presentations in Theory, Computation and Information Science in Chemistry, Biochemistry and Materials Science. Other features are: - WATOC'02 special issue of THEOCHEM: publish your presented work as a full paper - Poster Award Program: Awards will be given for "Outstanding Scientific Achievement", "Outstanding Presentation", and "Outstanding Presenter" - plus a few special awards. Don't miss this great event and register immediately! The deadline is only a few days away from now: June 14, 2002 For information, the program and registration see: http://www.watoc02.ch. We are looking forward to see you in Lugano. Hans Peter Luethi and Stefan Portmann ETH Zurich From chemistry-request@server.ccl.net Tue Jun 11 10:34:51 2002 Received: from mailer.gwdg.de ([134.76.10.26]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5BEYpk17646 for ; Tue, 11 Jun 2002 10:34:51 -0400 Received: from vrlab03.mpibpc.gwdg.de ([134.76.211.99] helo=mpi-bpc.mpg.de) by mailer.gwdg.de with esmtp (Exim 3.33 #11) id 17HmjS-0000BS-00 for chemistry@ccl.net; Tue, 11 Jun 2002 16:34:50 +0200 Message-ID: <3D060A08.30505@mpi-bpc.mpg.de> Date: Tue, 11 Jun 2002 16:32:40 +0200 From: Vlad Cojocaru User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:0.9.4) Gecko/20011126 Netscape6/6.2.1 X-Accept-Language: en-us MIME-Version: 1.0 To: CCL list Subject: electron density Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit I have the following input for calculating an electron density: %chk=tap_hf_opt.chk #P RB3LYP 6-31+G(d) Geom=Checkpoint Cube(40,Density) Guess=Read Density=Current methyl-TAP el.density calculation using optimized (hf 6-31g*) structure 0 1 tap_dens.dat In the output the last lines are the following: Writing cube to file tap_dens.dat. IGUnit= -31 Origin= -5.883096 -5.330546 -3.455221 N1= 49 XYZInc= .242543 .000000 .000000 N2= 44 XYZInc= .000000 .242543 .000000 N3= 29 XYZInc= .000000 .000000 .242543 fmt: end of file apparent state: unit 5 named /home/vcojoca/base_an/dens_ep/2AP/el_density/g94-11222.inp last format: (A1) lately reading sequential formatted external IO It does not write the cube file. Has anyone experienced this...could anyone suggest what might be wrong? I am using a preiviously optimized structure at HF/6-31G* theory level. Thanks a lot in advace. Thganks a lot also for the people who helped me with other problems that I have experienced trying to get a glimp of Gaussian. vlad -- Vlad Cojocaru Max Planck Institut for Biophysical Chemistry Deparment: 060 Am Fassberg 11, 37077 Goettingen, Germany tel: ++49-551-201.1389 e-mail: Vlad.Cojocaru@mpi-bpc.mpg.de From chemistry-request@server.ccl.net Tue Jun 11 10:45:14 2002 Received: from gip.u-picardie.fr ([193.49.184.17]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5BEjEk17871 for ; Tue, 11 Jun 2002 10:45:14 -0400 Received: from labo5 (labo5.sa.u-picardie.fr [195.83.150.83]) by gip.u-picardie.fr (Postfix) with SMTP id 5829F7EB1; Tue, 11 Jun 2002 16:45:13 +0200 (CEST) X-Sender: fyd-phar@mailx.u-picardie.fr X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: FyD Subject: Cluster for AMBER/GAMESS/GAUSSIAN Cc: Gil.Utard@ens-lyon.fr Message-Id: <20020611144513.5829F7EB1@gip.u-picardie.fr> Date: Tue, 11 Jun 2002 16:45:13 +0200 (CEST) Dear All, We are going to buy a cluster of dual athlon MP 2000+ to work with AMBER6/7, GAMESS and GAUSSIAN. We hesitate between - a Myrinet 2GB or a 1GB Ethernet network and - SCSI HDs 15000 rpm/SCSI 10000 rpm or IDE 7200 rpm Both Myrinet 2GB and SCSI HD 15000 rpm are really more expensive but might or might not be crucial... Moreover, GAMESS, GAUSSIAN and AMBER might not need the same network or HDs for optimizing calculations... What is crucial for AMBER (MM) and for GAMESS/GAUSSIAN (QM) ? Thanks to all, Kind regards, Francois From chemistry-request@server.ccl.net Tue Jun 11 10:50:54 2002 Received: from vytautas.vdu.lt ([193.219.38.33]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5BEosk18071 for ; Tue, 11 Jun 2002 10:50:54 -0400 Received: from vaidila.vdu.lt ([193.219.38.52] ident=mail) by vytautas.vdu.lt with esmtp for chemistry@ccl.net id 17Hmyz-0004DE-00; Tue, 11 Jun 2002 16:50:53 +0200 Received: from vejas.vdu.lt ([193.219.38.82] helo=TYREX) by vaidila.vdu.lt with esmtp for chemistry@ccl.net id 17Hn2F-0007XF-00; Tue, 11 Jun 2002 16:54:15 +0200 Date: Tue, 11 Jun 2002 16:51:02 +0300 From: a3arzi X-Mailer: The Bat! (v1.44) UNREG / CD5BF9353B3B7091 Reply-To: "Art'" X-Priority: 3 (Normal) Message-ID: <5522847002.20020611165102@vaidila.vdu.lt> To: CCL Subject: CCL: Switches and clusters Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, CCL'ers Could you point to what kind of switch is recommended to use in Linux cluster of 16-24 nodes ??? Do I need Gigabit for sure ? or not ? and so on ... We plan use GROMACS, NWChem. Any reference or advise would be very valuable. Thank you all Arturas Z. From chemistry-request@server.ccl.net Tue Jun 11 14:33:25 2002 Received: from smtp1.dti.ne.jp ([202.216.228.36]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5BIXOk22205 for ; Tue, 11 Jun 2002 14:33:24 -0400 Received: from b159504364 (PPP107.fukuoka-ip.dti.ne.jp [211.132.92.107]) by smtp1.dti.ne.jp (3.07) with SMTP id g5BIXGmg021531 for ; Wed, 12 Jun 2002 03:33:18 +0900 (JST) Message-ID: <005601c21176$818538c0$115d84d3@b159504364> From: "Telkuni" To: Subject: Question of the Gaussian Book Date: Wed, 12 Jun 2002 03:33:39 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-2022-jp" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Hello CCLers, I have a question of the Gaussian book "Exploring Chemistry With Electronic Structure Methods, 2nd Edition." In chapter 9, about job file 9_04a, there is an explanation "You should find the A1g in the transition list." However, there is occupied A1g in 7th orbital: 6 7 8 9 10 (B1U)--O (A1G)--O (E1U)--O (E1U)--O (E2G)--O EIGENVALUES -- -11.23239 -1.15693 -1.01741 -1.01741 -0.82373, there are other two occupied A1g: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O EIGENVALUES -- -11.23480 -11.23423 -11.23423 -11.23299 -11.23299 and 11 12 13 14 15 (E2G)--O (A1G)--O (B1U)--O (B2U)--O (E1U)--O EIGENVALUES -- -0.82373 -0.71349 -0.63836 -0.61953 -0.58794. 1st A1g(E = -11.23480) is lowest MO, so it may have little relationship with excited states. But, I think 12th A1g also has relationship with excited states. Why the book pay attention to 7th MO?, and not to 12th? Sincerely yours, --------------------------------------------------- Telkuni Tsuru telkuni@venus.dti.ne.jp From chemistry-request@server.ccl.net Tue Jun 11 15:59:41 2002 Received: from cse.nd.edu (root@[129.74.25.101]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5BJxfk23477 for ; Tue, 11 Jun 2002 15:59:41 -0400 Received: from dylan.cse.nd.edu (ako@dylan.cse.nd.edu [129.74.32.170]) by cse.nd.edu (8.11.2/8.11.2) with ESMTP id g5BJxcv27579 for ; Tue, 11 Jun 2002 14:59:38 -0500 (EST) Received: from localhost (ako@localhost) by dylan.cse.nd.edu (8.11.2/8.10.1) with ESMTP id g5BJxZR20596 for ; Tue, 11 Jun 2002 14:59:35 -0500 (EST) Date: Tue, 11 Jun 2002 14:59:34 -0500 (EST) From: Alice NgarKit Ko To: chemistry@ccl.net Subject: balance charges in charmm In-Reply-To: <004701c1f7fc$4253ec20$204f959f@farma.unimi.it.farma.unimi.it> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I have this protein and it is not neutral. I would like to know how to balance the charges. What commands should I use and where should I put the counter ions? Or what documentation should I look up? Any help is appreciated. Thanks Alice From chemistry-request@server.ccl.net Tue Jun 11 10:10:14 2002 Received: from mail.isg.siue.edu ([146.163.5.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5BEADk16910 for ; Tue, 11 Jun 2002 10:10:14 -0400 Received: from WEBSHIELD1.isg.siue.edu (webshield1.isg.siue.edu [146.163.5.149]) by mail.isg.siue.edu (8.9.1/8.9.1) with SMTP id JAA23158 for ; Tue, 11 Jun 2002 09:10:09 -0500 (CDT) Received: FROM mail.isg.siue.edu BY WEBSHIELD1.isg.siue.edu ; Tue Jun 11 09:10:08 2002 -0500 Received: from cougar.isg.siue.edu (cougar [146.163.5.29]) by mail.isg.siue.edu (8.9.1/8.9.1) with ESMTP id JAA23062 for ; Tue, 11 Jun 2002 09:10:06 -0500 (CDT) Received: (from nobody@localhost) by cougar.isg.siue.edu (8.9.1/8.9.1) id JAA16195; Tue, 11 Jun 2002 09:10:05 -0500 (CDT) Date: Tue, 11 Jun 2002 09:10:05 -0500 (CDT) From: corrice@siue.edu Message-Id: <200206111410.JAA16195@cougar.isg.siue.edu> X-Authentication-Warning: cougar.isg.siue.edu: nobody set sender to corrice@siue.edu using -f To: chemistry@ccl.net Reply-To: corrice@siue.edu MIME-Version: 1.0 Content-Type: text/plain Content-Transfer-Encoding: 8bit User-Agent: IMP/PHP3 Imap webMail Program 2.0.11 Sender: corrice@siue.edu X-Originating-IP: 12.34.167.213 Subject: excited state calculations with G98 TO WHOM THIS MAY CONCERN : I WAS WONDERING HOW TO OBTAIN THE EXCITED STATE TRANSITIONS FROM G98. I SEEN A PRINT-OUT OF AN OUTPUT FILE FROM G98 THAT HAD TRANSITION 1->2, 2->3 AND SO FORTH. COULD ANYONE TELL ME WHAT THE INPUT COMMAND IS TO OBTAIN THIS OUTPUT > FROM G98. THANK YOU FOR YOUR TIME. COREY RICE SIUE CHEMISTRY DEPT. CORRICE@SIUE.EDU From chemistry-request@server.ccl.net Tue Jun 11 04:19:48 2002 Received: from mailstudenti.unimi.it ([159.149.10.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5B8Jmk11923 for ; Tue, 11 Jun 2002 04:19:48 -0400 Received: from smtp.unimi.it (smtp.unimi.it [159.149.10.3]) by mailstudenti.unimi.it (iPlanet Messaging Server 5.1 (built May 7 2001)) with ESMTP id <0GXJ00G8W8F7R6@mailstudenti.unimi.it> for chemistry@ccl.net; Tue, 11 Jun 2002 10:18:43 +0200 (MEST) Received: from Villa (villa.farma.unimi.it [159.149.79.66]) by smtp.unimi.it (iPlanet Messaging Server 5.1 (built May 7 2001)) with SMTP id <0GXJ00G7A8F8RN@smtp.unimi.it> for chemistry@ccl.net; Tue, 11 Jun 2002 10:18:44 +0200 (MEST) Date: Tue, 11 Jun 2002 10:21:25 +0200 From: Giulio Vistoli Subject: Re: CCL:Preparing Mol2 files for DOCK To: Michael Ivery , chemistry@ccl.net Message-id: <000d01c21120$fa94b2f0$424f959f@Villa> Organization: =?iso-8859-1?Q?Universit=E0_di_Milano?= MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 X-Mailer: Microsoft Outlook Express 6.00.2600.0000 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 7BIT X-Priority: 3 X-MSMail-priority: Normal References: In order to convert pdbq files conserving the atomic charges you can use our program VEGA (http://users.unimi.it/~ddl) that it can convert a lot of file formats assigning atomic charges and atom types. Best regards Giulio Vistoli ------- Giulio Vistoli Istituto di Chimica Farmaceutica e Tossicologica Viale Abruzzi, 42 I-20131 Milano Italia Tel. +39-02-50317522 Fax +39-02-50317565 giulio.vistoli@unimi.it http://users.unimi.it/~ddl From chemistry-request@server.ccl.net Mon Jun 10 23:38:32 2002 Received: from jubilantbiosys.com ([202.144.86.69]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5B3cUk08578 for ; Mon, 10 Jun 2002 23:38:31 -0400 Received: from parthiban ( [192.168.1.56] (may be forged)) (authenticated) by jubilantbiosys.com (8.11.6/8.11.6) with ESMTP id g5B3eB317069; Tue, 11 Jun 2002 09:10:12 +0530 Message-ID: <026c01c210f9$37d98aa0$3801a8c0@parthiban> From: "Parthiban Srinivasan" To: Cc: "Dermot Brougham" References: <3D011467.FF7753ED@research.dfci.harvard.edu> <3D01ADFE.3E164409@physchem.uni-freiburg.de> Subject: Summary: Freeware for Drug Design Date: Tue, 11 Jun 2002 09:06:45 +0530 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 5.00.2919.6600 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6600 Dear Friends: Here is the first list of summary on freeware for drug design. If you have any additional info other than that I summarised below, please let me know. I will make second part of the summary. Thanks and Regards - Parthiban S --------------------my query-------------- Dear Friends: I am looking for downloadable programs (trivial to sophisticated) applicable in various stages of drug discovery pipeline. Kindly send me the URL and/or any other helpful info. As an useful prcatice, I will summarise the replies. Thanks and Regards S Parthiban Jubilant Biosys ------------------Summary of replies----------------- From: "Dr. N. SUKUMAR" http://www.chem.rpi.edu/chemweb/recondoc/WinRecon.html http://www.drugmining.com/ RECON is an algorithm for the rapid reconstruction of molecular charge densities and charge density-based electronic properties of molecules, using atomic charge density fragments precomputed from ab initio wavefunctions. The method is based on Bader's quantum theory of Atoms in Molecules. A library of atomic charge density fragments has been built in a form that allows for the rapid retrieval of the fragments and molecular assembly. The RECON algorithm reads in a molecular database, determines atom types and environments, assigns the closest match from the library of atom types and combines the densities of the atomic fragments to compute a large set of new and traditional QSAR descriptors. QSPR and QSER indices for large pharmaceutical databases or proteins can be computed within seconds. Dr. N. Sukumar, Professor Curt M. Breneman Rensselaer Department of Chemistry --------- From: Stephen Bowlus stephen.bowlus@lionbioscience.com A wealth of information is in the CCL archives, so you might want to search these. Cheap (but not free!) SW is also available through QCPE or its Japanese equivalent. There are several tools from Illinois, like VMD and NAMD. A complete list is at http://www.ks.uiuc.edu/#serv/ Vega is a nice, small-molecule program: http://users.unimi.it/~ddl/ MOPAC for Windows is useful. The page quoted is a bit wierd, but if you have a problem, e-mail the page contact; he is very helpful: http://members.fortunecity.com/winmopac/ And if you can work on the net (using servers, not downloading the programs), be sure to look at what is available at the following. This is more focused on receptor modeling, but I have found them useful in the past: RCSB: http://www.rcsb.org/pdb/ NCBI: http://www.ncbi.nlm.nih.gov/Database/index.html ExPASy: http://www.expasy.org/ PredictProtein: http://cubic.bioc.columbia.edu/predictprotein/predictprotein.html ------ From: michael hanlon (BITS) michael.hanlon@bbsrc.ac.uk MODELLER is popular for protein modelling, including within the drug discovery sector. It's free to academics: http://tatiana.rockefeller.edu/modeller/ Autodock is pretty widely used for molecular docking, and comes up on this list a fair bit: http://www.scripps.edu/pub/olson-web/doc/autodock/ Mike ------ From: "Sergio Manzetti" Hey you can download a demo of the molecular modelling builder ChemSite it lasts for 60 days I think.. http://www.chemsw.com/d_10202.htm For protein modelling get Swiss PDB Viewer, which is much better than Modeller: www.expasy.org/spdbv Sergio ---------- From: Giulio Vistoli giulio.vistoli@unimi.it Dear S Parthiban, Our program VEGA (http://users.unimi.it/~ddl) can be useful in several stages of drug desing and molecular modelling: indeed it can convert several file formats, analyze molecular trajectories and ligand-receptor complexes, assign atom types and atomic charges. Moreover VEGA has a graphical interface for Win32 PCs and it is expansible with a plugin architecture system. Giulio Vistoli http://users.unimi.it/~ddl ---------- From: "Fabien Fontaine" Try this http://www.qspr.pe.kr/CS-content1.html and also www.miasrl.com/software.htm Fabien ------------- end From chemistry-request@server.ccl.net Tue Jun 11 06:20:49 2002 Received: from hotmail.com ([64.4.23.45]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5BAKnk13584 for ; Tue, 11 Jun 2002 06:20:49 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Tue, 11 Jun 2002 03:20:44 -0700 Received: from 193.136.24.2 by lw15fd.law15.hotmail.msn.com with HTTP; Tue, 11 Jun 2002 10:20:44 GMT X-Originating-IP: [193.136.24.2] From: "nuno Cerqueira" To: chemistry@ccl.net Subject: oniom & scan Date: Tue, 11 Jun 2002 10:20:44 +0000 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 11 Jun 2002 10:20:44.0492 (UTC) FILETIME=[A558B8C0:01C21131] Dear all, I'm doing some calculations using the oniom method as implemented in g98. I'm trying to make a scan but after the first optimized point the job is stoped giving the message: ---------------------------------------------------------------------- Berny optimization. Operation on file out of range. FileIO: IOper= 2 IFilNo(1)= 575 Len= 43736 IPos= 0 Q= 1136921744 dumping /fiocom/, unit = 1 NFiles = 66 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 1783296 FType=2 FMxFil=10000 Number 0 0 0 0 0 0 0 0 Base 596992 674816 535040 1304576 547840 765440 572928 580608 End 599552 679936 536576 1370624 571392 793088 580096 584192 End1 599552 679936 536576 1370624 571392 793088 580096 584192 ---------------------------------------------------------------------- Have anyone overcome the error. Ideas are welcome. Best regards _________________________________________________________________ Join the world’s largest e-mail service with MSN Hotmail. http://www.hotmail.com From chemistry-request@server.ccl.net Tue Jun 11 17:48:06 2002 Received: from hsc.usf.edu ([131.247.67.157]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g5BLm6k25630 for ; Tue, 11 Jun 2002 17:48:06 -0400 Received: through eSafe SMTP Relay 1022858817; Tue Jun 11 17:43:13 2002 Received: from mindless.com (out.moffitt.usf.edu [131.247.182.200]) by hsc.usf.edu (8.9.3+Sun/8.9.3) with ESMTP id RAA11832 for ; Tue, 11 Jun 2002 17:48:05 -0400 (EDT) Message-ID: <3D067015.90BDDB0B@mindless.com> Date: Tue, 11 Jun 2002 17:48:05 -0400 From: David Smith X-Mailer: Mozilla 4.78 [en] (Win95; U) X-Accept-Language: en MIME-Version: 1.0 To: CCL Subject: build pdb's? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello CCL'ers, Does anyone know of a windows based freeware that allows one to build pdb files from scratch. Thanks to all, David From chemistry-request@server.ccl.net Tue Jun 11 19:47:56 2002 Received: from mx.seanet.com ([199.181.164.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5BNluk01215 for ; Tue, 11 Jun 2002 19:47:56 -0400 Received: from Debug (ssl.seanet.com [199.181.164.13]) by mx.seanet.com (8.11.6/8.11.6) with SMTP id g5BNlpw24797; Tue, 11 Jun 2002 16:47:51 -0700 (PDT) Message-Id: <200206112347.g5BNlpw24797@mx.seanet.com> To: David Smith , CCL From: Mark Thompson Subject: Re: CCL:build pdb's? Date: Tue, 11 Jun 2002 16:47:55 US/Pacific X-Mailer: Endymion MailMan Professional Edition v3.0.35 ArgusLab will write PDB files for any structure you can construct. ArgusLab is not free, but it's darned inexpensive (probably less than what an average Seattle coffee junkie spends on latte's and biscotti at Starbucks each month :) You can obtain ArgusLab at http://www.arguslab.com Cheers, Mark Thompson > Hello CCL'ers, > > Does anyone know of a windows based freeware that allows one to build > pdb files from scratch. > > Thanks to all, > > David > > -= 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 > > > > > > ======================================= Mark Thompson, Ph.D. Planaria Software Seattle, WA http://www.arguslab.com =======================================