From chemistry-request@server.ccl.net Wed Jun 26 04:30:19 2002 Received: from mailhub1.shef.ac.uk ([143.167.1.9]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5Q8UIW14848 for ; Wed, 26 Jun 2002 04:30:19 -0400 Received: from ramsley.shef.ac.uk ([143.167.103.254]) by mailhub1.shef.ac.uk with esmtp (Exim 3.22 #4) id 17N8Ba-0002Y8-00 for chemistry@ccl.net; Wed, 26 Jun 2002 09:29:58 +0100 Received: from RAMSLEY/SpoolDir by ramsley.shef.ac.uk (Mercury 1.48); 26 Jun 02 09:30:14 +0100 Received: from SpoolDir by RAMSLEY (Mercury 1.48); 26 Jun 02 09:29:59 +0100 Received: from cisrg_04 (143.167.100.141) by ramsley.shef.ac.uk (Mercury 1.48) with ESMTP; 26 Jun 02 09:29:54 +0100 From: "Nick Rhodes" Organization: CISRG, Information Studies To: chemistry@ccl.net Date: Wed, 26 Jun 2002 09:29:53 +0100 MIME-Version: 1.0 Subject: Re: CCL:the gawk Message-ID: <3D198991.11094.CC179DBF@localhost> Priority: normal X-mailer: Pegasus Mail for Windows (v4.01) Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Content-description: Mail message body On 25 Jun 2001 at 16:01, Haitao Ji wrote: > Hi, everyone > > When I run the AutoDock3.0. I meet a problem as listed in the following: > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > % mol2topdbq tes1.mol2 > gawk - Command not found > % pdbsplitchains test.pdb > /disk2/jht/program/autodock/share/pdbsplitchains[2]: gawk: not found > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > What should I do? gawk is the GNU version of Awk, the pattern matching utility/language. Should be free for download from GNU sites. Nick ***************************************************************** Nick Rhodes (Programme Development Officer, MSc Chemoinformatics), Computational Information Systems Research Group, Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield, South Yorkshire, S1 4DP, United Kingdom. ------------- Hallam Grange Lawn Tennis Club http://www.hallamgrange.org.uk From chemistry-request@server.ccl.net Wed Jun 26 05:18:09 2002 Received: from serenity.mcc.ac.uk ([130.88.200.93]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5Q9I8W16063 for ; Wed, 26 Jun 2002 05:18:08 -0400 Received: from caleb.pa.man.ac.uk ([130.88.11.79] helo=man.ac.uk) by serenity.mcc.ac.uk with esmtp (Exim 2.05 #6) id 17N8w3-000KAI-00; Wed, 26 Jun 2002 10:17:59 +0100 Sender: mbpsspb1@ccl.net Message-ID: <3D1985E8.C5374516@man.ac.uk> Date: Wed, 26 Jun 2002 10:14:16 +0100 From: Pascal Bonnet X-Mailer: Mozilla 4.76C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: Haitao Ji CC: chemistry@ccl.net Subject: Re: CCL:the gawk References: <000801c0fdc2$739f33f0$9865fea9@HaitaoJI> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, You have to install gawk (a program similar to awk). You can download it from: http://www.gnu.org/directory/gawk.html Cheers pb > Haitao Ji wrote: > > Hi, everyone > > When I run the AutoDock3.0. I meet a problem as listed in the > following: > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > % mol2topdbq tes1.mol2 > gawk - Command not found > % pdbsplitchains test.pdb > /disk2/jht/program/autodock/share/pdbsplitchains[2]: gawk: not found > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > What should I do? > > Thank you > > Haitao Ji, Ph.D. > Department of Chemistry > Northwestern University > 2145 Sheridan Road > Evanston, IL 60208 > Email: jihaitao@chem.nwu.edu -- *************************************************** Dr. Pascal Bonnet School of Pharmacy and Pharmaceutical Sciences, University of Manchester, Oxford Road, Manchester, M13 9PL, U.K Tel:(+44) (0)161 275 2431 http://www.man.ac.uk/~mbpsspb3 From chemistry-request@server.ccl.net Wed Jun 26 09:24:22 2002 Received: from hermes.csd.unb.ca (root@[131.202.3.20]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5QDOLW31192 for ; Wed, 26 Jun 2002 09:24:21 -0400 Received: from csd-dd0oht6l3yg (mailserv.unb.ca [131.202.3.23]) by hermes.csd.unb.ca (8.9.3/8.9.3) with SMTP id KAA22543 for ; Wed, 26 Jun 2002 10:24:21 -0300 (ADT) Received: FROM pop.unb.ca BY csd-dd0oht6l3yg ; Wed Jun 26 10:23:52 2002 -0300 Received: from webmail1 (webmail1.unb.ca [131.202.130.26]) by pop.unb.ca (8.9.3/8.9.3) with ESMTP id KAA08144 for ; Wed, 26 Jun 2002 10:24:21 -0300 (ADT) X-WebMail-UserID: l72k6 Date: Wed, 26 Jun 2002 10:24:05 -0300 Sender: Robert Flight From: Robert Flight To: Computational Chemistry List X-EXP32-SerialNo: 00003025, 00003442 Subject: Autodock - Integral Charges? Message-ID: <3D16887C@webmail1> Mime-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit X-Mailer: WebMail (Hydra) SMTP v3.61.08 I just started using autodock, and I'm getting an error message about residues not having integral charges. Does this mean that the charge on each peptide of a receptor has to be an integral value of -1, 0, 1 or something along those lines? As well, does anyone know how to avoid this problem, as it occurs whether I calculate the charges in AutoDockTools or using another program (Molecular Operating Environment - MOE). Any help or suggestions are appreciated. Thanks, Robert Robert Flight Department of Chemistry University of New Brunswick e-mail: L72K6@unb.ca tel: 506-461-5760 From chemistry-request@server.ccl.net Wed Jun 26 10:53:20 2002 Received: from mail-f.bcc.ac.uk ([128.40.23.81]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5QErKW05523 for ; Wed, 26 Jun 2002 10:53:20 -0400 Received: from dale.ri.ac.uk by mail-f.bcc.ac.uk with SMTP (Mailer) with ESMTP; Wed, 26 Jun 2002 12:01:41 +0100 Received: from ri.ac.uk (davy.ri.ac.uk) by dale.ri.ac.uk (Content Technologies SMTPRS 4.1.5) with SMTP id for ; Wed, 26 Jun 2002 11:56:07 +0100 Received: from tyndall.ri.ac.uk by ri.ac.uk (5.x/SMI-SVR4) id AA15414; Wed, 26 Jun 2002 12:01:39 +0100 Received: from localhost by tyndall.ri.ac.uk (980427.SGI.8.8.8) id MAA44019; Wed, 26 Jun 2002 12:01:38 +0100 (BST) Date: Wed, 26 Jun 2002 12:01:38 +0100 From: Naseem Ramsahye To: CHEMISTRY@ccl.net Subject: Molecular DYnamics using NVT Hoover Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear All, I would like to perform some molecular dynamics simulations on cation and sorbate molecules in zeolites. I intend to use the NVT ensemble with the Hoover thermostat. Does anyone have any advice on the best values for the relaxation constants that I should use in this case? Any and all help will be gratefully received and appreciated. Best Regards Naseem ------------------------------------------------------------------------ Naseem A. Ramsahye Research Student, DFRL Royal Institution of Great Britain, 21 Albemarle Street, LONDON W1S 4BS Tel: 020 7409 2992 Email: naseem@ri.ac.uk Website: http://www.ri.ac.uk/DFRL *** The RI is a Registered Charity (Number 227938) *** ------------------------------------------------------------------------ From chemistry-request@server.ccl.net Wed Jun 26 04:41:59 2002 Received: from web12307.mail.yahoo.com ([216.136.173.105]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g5Q8fwW15213 for ; Wed, 26 Jun 2002 04:41:58 -0400 Message-ID: <20020626084159.13044.qmail@web12307.mail.yahoo.com> Received: from [62.90.24.137] by web12307.mail.yahoo.com via HTTP; Wed, 26 Jun 2002 01:41:59 PDT Date: Wed, 26 Jun 2002 01:41:59 -0700 (PDT) From: omar Deeb Subject: free software for QM and MM calculations To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear ccl users, I am looking for a free software for doing QM and MM calculations and others for PC under windows enviroment Thanks in advance Dr. Omar Deeb Alquds university Jerusalem __________________________________________________ Do You Yahoo!? Yahoo! - Official partner of 2002 FIFA World Cup http://fifaworldcup.yahoo.com From chemistry-request@server.ccl.net Wed Jun 26 02:49:05 2002 Received: from frederik.pml.tno.nl ([134.221.122.10]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g5Q6n5W09623 for ; Wed, 26 Jun 2002 02:49:05 -0400 Received: by frederik.pml.tno.nl; id IAA22409; Wed, 26 Jun 2002 08:38:50 +0200 Received: from unknown(134.203.134.74) by frederik.pml.tno.nl via smap (V5.5) id xma022399; Wed, 26 Jun 02 08:38:40 +0200 Received: by exchange.pml.tno.nl with Internet Mail Service (5.5.2653.19) id ; Wed, 26 Jun 2002 08:49:18 +0200 Message-ID: From: "Rumley-van Gurp, Ron" To: "'chemistry@ccl.net'" Cc: "'Bauke W. Dijkstra'" Subject: CRO for crystal structure determination Date: Wed, 26 Jun 2002 08:49:09 +0200 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C21CDD.929EDC70" This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------_=_NextPart_001_01C21CDD.929EDC70 Content-Type: text/plain; charset="iso-8859-1" Dear netters, In a response to a question regarding contract research organizations that carry out X-ray crystal structure determinations of proteins, I'd like to point out that this is possible at the University of Groningen in the Netherlands. They possess a Mibiton facility as well as facilities for protein crystallization, data collection and structure elucidation. Please contact Bauke Dijkstra for further information at bauke@chem.rug.nl. Kind regards, Ron Rumley-van Gurp Ron A. Rumley- Van Gurp, M.Sc. Chemical&Biological Protection TNO Prins Maurits Laboratory The Netherlands E-mail: rumley@pml.tno.nl ------_=_NextPart_001_01C21CDD.929EDC70 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable CRO for crystal structure determination

Dear netters,

In a response to a question regarding = contract research organizations that carry out X-ray crystal structure = determinations of proteins, I'd like to point out that this is possible = at the University of Groningen in the Netherlands. They possess a = Mibiton facility as well as facilities for protein crystallization, = data collection and structure elucidation. Please contact Bauke = Dijkstra for further information at bauke@chem.rug.nl.

Kind regards, Ron Rumley-van = Gurp


Ron A. Rumley- Van Gurp, M.Sc. =
Chemical&Biological = Protection
TNO Prins Maurits Laboratory
The Netherlands
E-mail: rumley@pml.tno.nl


------_=_NextPart_001_01C21CDD.929EDC70-- From chemistry-request@server.ccl.net Wed Jun 26 03:55:02 2002 Received: from smtp01.sohu.com ([61.135.132.105]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5Q7sxW13694 for ; Wed, 26 Jun 2002 03:55:01 -0400 Received: from LQ (unknown [202.127.145.3]) by smtp01.sohu.com (Postfix) with ESMTP id 9132D5354F for ; Wed, 26 Jun 2002 15:35:54 +0800 (CST) Date: Wed, 26 Jun 2002 15:35:29 +0800 From: "=?GB2312?Q?=CB=AE=BF=CD?=" To: "chemistry@ccl.net" Subject: How to design electroluminescent? X-mailer: Foxmail 4.1 [cn] Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="=====000_Dragon644383703526_=====" Message-Id: <20020626073554.9132D5354F@smtp01.sohu.com> This is a multi-part message in MIME format. --=====000_Dragon644383703526_===== Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 7bit Dear CCLers, The first organic thin film electroluminescent (EL) device with high brightness and high efficiency was reported by C.W.Tang and S.A.VanSlyke in 1987. Since then, research on organic thin film EL devices has made tremendous progress with practical flat display applications now in sight. At the end of the 1990s, a number of organic EL displays were developed and some are now commercially available. I want to use the computational chemistry method to design the electroluminescent material. Where can I obtain some experimental UV/vis spectra and other properties on electroluminescent (organic molecular). Who can give me some advice and papers? I like to discuss it with you. Thank you very much! Li Qiang Shanghai Institute of Organic Chemistry Chinese Academy of Sciences No.354 Road FengLin Shanghai, 200032, China Phone: 08621-64163300-2735 E-mail: chem_liqing@sohu.com --=====000_Dragon644383703526_===== Content-Type: image/gif; name="pikaqu.gif" Content-Transfer-Encoding: base64 Content-Disposition: FoxmailIcon; filename="pikaqu.gif" R0lGODlhIAAgAKIAAFUAACoAAP9fAP+/AP+fAP//AAAAAACAgCH/C05FVFNDQVBFMi4wAwEAAAAh /g5CdWlsdCBieSBaaXBweQAh+QQBZAAHACwAAAAAIAAgAAAD/ni63P4wykmrveSYS7P5m/MdmWUQ wPiARkBkKAiU51AMbgCIgD0YqV5hOAgSfLHhrlG7BWzD6E1ATA4DK8EPKiUOtASBIRpaGQbH7m3A FggCUWwEQC8Quqgo/V6QR84fXFcfRGcFAH4QAIdjcFEaB3YCM3xLWYJqkmFAfIkMBm59OEKLQ25u YycBZUxubE84T1FhqDNiJQ89bLu8UJuULhIoaC/FL1o3qagTZ8bOAnypiBRj0M5hUkUfnitHLsZw X7vbFS1Fu8MEsGgtFy1Hu5MubJu4E6vWL/QEQNCTJi8AuCnGzobAEwA3DQwj8AgobhJATZKRwk0K iBNSOODXCY6Dx48gQ35MAAAh+QQBZAAHACwAAAAAIAAgAAAD/ni63P4wykmrveSYS7P5m/MdmWUQ wPiARkBkKAiU51AMbgCIgD0YqV5hOAgSfLHhrlG7BWzD6E1ATA4DK8EPKiUOtASBIRpaGQbH7m3A FggCUWwEAFAPCVI6viCPnEFSLR9EZwUAfRB1cXYFYTN7S1lcjGFhQHuIDAZufDhCigVubmMnAWVM bmxPOE9RYaMzYiUPPWy2t1CWjy4SKGgvwC9aN6SjE2fByQJ7pIcUY8vJYVJFH5krRy7BcF+21hUt Rba+BKtoLRctR7YCh+uWsxOm0S9sL0DL7SYvAG7A5zb6ndhnyZ+jZT/ecNjUTkYKNymuUUjhgMA3 DhgzatyYAjEBADs= --=====000_Dragon644383703526_=====--