From chemistry-request@server.ccl.net Fri Sep 22 02:17:56 2000 Received: from dns.campus.mlsultan.ac.za ([196.26.161.245]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA10493 for ; Fri, 22 Sep 2000 02:17:52 -0400 Received: from wpogate.mlsultan.ac.za (wpogate.campus.mlsultan.ac.za [196.26.161.11]) by dns.campus.mlsultan.ac.za (AIX4.2/UCB 8.7/8.7) with SMTP id IAA09710 for ; Fri, 22 Sep 2000 08:30:25 +0300 (USADT) Received: from MLSTGW-Message_Server by wpogate.mlsultan.ac.za with Novell_GroupWise; Fri, 22 Sep 2000 08:17:07 +0200 Message-Id: X-Mailer: Novell GroupWise 5.5.3 Date: Fri, 22 Sep 2000 08:16:57 +0200 From: "Thishana Singh" To: , " Subject: Summary - Conferences Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Disposition: inline Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id CAA10494 Dear CCLers This was the question I asked a few days ago : >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> I am not sure if this is the correct forum to ask this question. I would like to find out if there are any conferences (Computational Chemistry) being organised or scheduled for the period January 2001 to August 2001, in the UK and Europe. I will summary the responses. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Thank you to all those who responded - you have been extremely helpful. Here is the summary as promised. 1. Thanks to H.G.Schreckenbach and Huub van Dam and Dr. Zhongfang Chen "Summer School in Molecular Physics & Quantum Chemistry, Oxford, 9/2001" (so this is slightly out of my time frame): http://physchem.ox.ac.uk/~pjg1/summer.html "DFT school and workshop: Study of Complex Oxides 05/01": http://www.ri.ac.uk/DFT2001 See also the listing at: http://www.cse.clrc.ac.uk/Activity/CCP1+1149 2. Thanks to Chris Page http://www.ccl.net/chemistry/announcements/conferences/index.shtml 3. Thanks to Jati Kastanja http://www.chemsoc.org/cgi-bin/fx.exe?DB=chemcon This site can be used to search for conferences all over the world - very helpful indeed. 4. Thanks to Eric Scerri The 5th annual International Society for the Philosophy of Chemistry (ISPC) Conference will take place in Loughborough, England in early August 2001. Please contact Eric Scerri for further information. 5. Thanks to Nick Rhodes N.Rhodes@sheffield.ac.uk The Chemical Structure Association and the Molecular Graphics and Modeling Society announce their Second Joint Sheffield Conference on Chemoinformatics: Computational Tools for Lead Discovery. The conference will be held in Stephenson Hall, University of Sheffield, UK from 9th to 11th April 2001. Further details of the conference are posted at http://cisrg.shef.ac.uk/shef2001 Thanks again to all who responded. Regards Thishana Singh Department of Chemistry M L Sultan Technikon 41/43 Centennary Road Durban 4001 South Africa Tel : +27 31 3085521 Fax : +27 31 3085400 email : singht@wpo.mlsultan.ac.za From chemistry-request@server.ccl.net Fri Sep 22 02:17:56 2000 Received: from dns.campus.mlsultan.ac.za ([196.26.161.245]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA10492 for ; Fri, 22 Sep 2000 02:17:52 -0400 Received: from wpogate.mlsultan.ac.za (wpogate.campus.mlsultan.ac.za [196.26.161.11]) by dns.campus.mlsultan.ac.za (AIX4.2/UCB 8.7/8.7) with SMTP id IAA09704 for ; Fri, 22 Sep 2000 08:30:23 +0300 (USADT) Received: from MLSTGW-Message_Server by wpogate.mlsultan.ac.za with Novell_GroupWise; Fri, 22 Sep 2000 08:17:07 +0200 Message-Id: X-Mailer: Novell GroupWise 5.5.3 Date: Fri, 22 Sep 2000 08:16:57 +0200 From: "Thishana Singh" To: , " Subject: Summary - Conferences Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Disposition: inline Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id CAA10495 Dear CCLers This was the question I asked a few days ago : >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> I am not sure if this is the correct forum to ask this question. I would like to find out if there are any conferences (Computational Chemistry) being organised or scheduled for the period January 2001 to August 2001, in the UK and Europe. I will summary the responses. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Thank you to all those who responded - you have been extremely helpful. Here is the summary as promised. 1. Thanks to H.G.Schreckenbach and Huub van Dam and Dr. Zhongfang Chen "Summer School in Molecular Physics & Quantum Chemistry, Oxford, 9/2001" (so this is slightly out of my time frame): http://physchem.ox.ac.uk/~pjg1/summer.html "DFT school and workshop: Study of Complex Oxides 05/01": http://www.ri.ac.uk/DFT2001 See also the listing at: http://www.cse.clrc.ac.uk/Activity/CCP1+1149 2. Thanks to Chris Page http://www.ccl.net/chemistry/announcements/conferences/index.shtml 3. Thanks to Jati Kastanja http://www.chemsoc.org/cgi-bin/fx.exe?DB=chemcon This site can be used to search for conferences all over the world - very helpful indeed. 4. Thanks to Eric Scerri The 5th annual International Society for the Philosophy of Chemistry (ISPC) Conference will take place in Loughborough, England in early August 2001. Please contact Eric Scerri for further information. 5. Thanks to Nick Rhodes N.Rhodes@sheffield.ac.uk The Chemical Structure Association and the Molecular Graphics and Modeling Society announce their Second Joint Sheffield Conference on Chemoinformatics: Computational Tools for Lead Discovery. The conference will be held in Stephenson Hall, University of Sheffield, UK from 9th to 11th April 2001. Further details of the conference are posted at http://cisrg.shef.ac.uk/shef2001 Thanks again to all who responded. Regards Thishana Singh Department of Chemistry M L Sultan Technikon 41/43 Centennary Road Durban 4001 South Africa Tel : +27 31 3085521 Fax : +27 31 3085400 email : singht@wpo.mlsultan.ac.za From chemistry-request@server.ccl.net Fri Sep 22 08:38:29 2000 Received: from mailbox.syr.edu (root@mailbox.syr.edu [128.230.18.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA13067 for ; Fri, 22 Sep 2000 08:38:29 -0400 Received: from castor (syru33-056.syr.edu [128.230.33.56]) by mailbox.syr.edu (8.9.2/8.9.2) with SMTP id IAA19283 for ; Fri, 22 Sep 2000 08:38:18 -0400 (EDT) From: "Chris Middleton" To: Subject: RE: How to produce a gif file from mol or mol2 for chemical structures Date: Fri, 22 Sep 2000 08:38:13 -0700 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" 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) X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6700 In-Reply-To: <39CA95C8.450D8835@giccs.georgetown.edu> Importance: Normal Dear Shaomeng, If you are using (or can use) a Windows system, simply open the mol file in any viewing program which you may already have. Rotate or do anything else to get to structure to look as you would like in the GIF and press "Print Screen" on the keyboard. This saves a "snapshot" of the entire screen to the clipboard, which can then be pasted in Paint or any other image program and saved as a gif. Chris Middleton Syracuse University From chemistry-request@server.ccl.net Fri Sep 22 03:59:19 2000 Received: from web221.mail.yahoo.com (web221.mail.yahoo.com [128.11.68.121]) by server.ccl.net (8.8.7/8.8.7) with SMTP id DAA11002 for ; Fri, 22 Sep 2000 03:59:19 -0400 Message-ID: <20000922075911.50826.qmail@web221.mail.yahoo.com> Received: from [202.41.85.254] by web221.mail.yahoo.com; Fri, 22 Sep 2000 00:59:11 PDT Date: Fri, 22 Sep 2000 00:59:11 -0700 (PDT) From: "Dr.M.M.Balakrishna Rajan" Subject: CCL:How to produce a gif file from mol or mol2 for chemical structures To: chemistry@ccl.net For the Windows environment, a shareware program from MSI called WebLabViewerlite is doing this job perfectly and can be downloaded from their website ( www.msi.com) I hope this will solve your problem Dr.M.M.Balakrishnarajan School of Chemistry University of Hyderabad Hyderabad 500 046 INDIA e-mail : mmbkr@yahoo.com --- Shaomeng Wang wrote: > Dear Colleagues, > > Does anyone know a program that can automatically > produce a gif file > >from a mol or mol2 file for a chemical structure? > We have many chemical > structures and would like to produce gif file for > each of them > automatically for display purpose. > > Thank you very much and I will summarize to CCL > users. > > Shaomeng Wang > Georgetown University > From chemistry-request@server.ccl.net Fri Sep 22 09:14:13 2000 Received: from web1702.mail.yahoo.com (web1702.mail.yahoo.com [128.11.23.213]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA13210 for ; Fri, 22 Sep 2000 09:14:13 -0400 Message-ID: <20000922131401.2339.qmail@web1702.mail.yahoo.com> Received: from [161.142.4.9] by web1702.mail.yahoo.com; Fri, 22 Sep 2000 06:14:01 PDT Date: Fri, 22 Sep 2000 06:14:01 -0700 (PDT) From: sohail qamar To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii HI FRIENDS, I am using AUTODOCK for my project. I have made the macromolecule.pdbqs file but getting some confusion in the atom types .There are some atom types as, 1HB ,2HB ,1HH1,with a no. in start. When I use autogrid,it assigns a X atom type to these atoms.Would u please tell me that whether I have to delete these no. from the macromolecule.pdbqs file or I have to map these atoms as X atom type. sohail university sains malaysia. __________________________________________________ Do You Yahoo!? Send instant messages & get email alerts with Yahoo! Messenger. http://im.yahoo.com/ From chemistry-request@server.ccl.net Fri Sep 22 11:38:34 2000 Received: from dalton.quimica.unlp.edu.ar (dalton.quimica.unlp.edu.ar [163.10.18.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA13852 for ; Fri, 22 Sep 2000 11:38:31 -0400 Received: from bilbo.quimica.unlp.edu.ar (jubert4.quimica.unlp.edu.ar [163.10.18.18]) by dalton.quimica.unlp.edu.ar (8.10.2/8.10.2) with ESMTP id e8MGhZ402962 for ; Fri, 22 Sep 2000 12:43:35 -0400 Message-Id: <4.3.2.7.0.20000922003221.00a8d100@dalton.quimica.unlp.edu.ar> X-Sender: pis_diez@dalton.quimica.unlp.edu.ar X-Mailer: QUALCOMM Windows Eudora Version 4.3.2 Date: Fri, 22 Sep 2000 00:39:26 -0300 To: chemistry@ccl.net From: Reinaldo Pis Diez Subject: Error message in G98 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Dear ccl'ers, I'm running a frequency job with g98/linda under linux using the oniom method. After some hours of calculation the program stops with the message Inv2: IOpt= 1 Iter= 1 AM= 3.91D-15 Conv= 1.00D-12. Inverted reduced A of dimension 558 with in-core refinement. D2ESCP-Res allocation failure: iend,mxcore= 617796 246369 Error termination via Lnk1e in /usr/g98/linda-exe/l1002.exel. I increased the mem parameter by four wrt the first run (16mb vs 64mb) but I got the same message in both cases. Maxdisk is set to 2gb. What's the meaning of that "allocation failure" error? Thanks in advance. Regards, Reinaldo