From chemistry-request@server.ccl.net Mon Sep 9 23:28:34 2002 Received: from hkucc.hku.hk ([147.8.145.62]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g8A3SX327576 for ; Mon, 9 Sep 2002 23:28:33 -0400 Received: from webmailb.hku.hk (webmaila-ge.hku.hk [147.8.145.200]) by hkucc.hku.hk (8.11.6/8.11.6) with ESMTP id g8A3SQ71057357 for ; Tue, 10 Sep 2002 11:28:26 +0800 (HKT) X-WebMail-UserID: wilbur@hkucc.hku.hk Date: Tue, 10 Sep 2002 11:28:26 +0800 Sender: wilbur From: wilbur To: Chemistry@ccl.net X-EXP32-SerialNo: 00002816 Subject: Message-ID: <3D7D87C5@webmailb.hku.hk> Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: 7bit X-Mailer: WebMail (Hydra) SMTP v3.61.08 Dear sir, I see you in CCL. I got the pcdock run in window2000. In vdw_definition_file show parameter_path_not_set/vdw.defn and display error efopen : unable to open parameter_path_not_set/vdw.defn I have change the define.h of parameter_path " d:/pcdock/para" but, it still is not work. Would you mind help me? please Best regards Wilbur From chemistry-request@server.ccl.net Tue Sep 10 13:05:22 2002 Received: from argyle.richmond.edu ([141.166.188.18]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g8AH5L313575 for ; Tue, 10 Sep 2002 13:05:21 -0400 Received: from sabrash.richmond.edu (lfa221037.richmond.edu [141.166.221.37]) by argyle.richmond.edu (8.11.6/8.11.6) with ESMTP id g8AH4D126968 for ; Tue, 10 Sep 2002 13:04:13 -0400 Message-Id: <5.1.0.14.0.20020910130227.00a19470@facstaff.richmond.edu> X-Sender: sabrash@facstaff.richmond.edu X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Tue, 10 Sep 2002 13:03:25 -0400 To: CHEMISTRY@ccl.net From: "Samuel A. Abrash" Subject: CCL: Contacts regarding the Columbus suite of programs Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Hi, Can someone tell me who to contact to get information on how to get the Columbus suite of programs, and how much it costs? Best regards, Samuel A. Abrash Associate Professor Department of Chemistry University of Richmond Richmond, VA 23173 Phone: (804) 289-8248 Fax: (804) 287-1897 E-mail: sabrash@richmond.edu http://www.richmond.edu/~sabrash "Research is to teaching as sin is to confession - if you don't participate in one you don't have anything to say at the other." From chemistry-request@server.ccl.net Tue Sep 10 13:45:19 2002 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g8AHjJ315045 for ; Tue, 10 Sep 2002 13:45:19 -0400 Received: from arlen.ccl.net (arlen.ccl.net [192.148.249.10]) by ccl.net (8.11.6+Sun/8.11.6/OSC 2.1) with ESMTP id g8AHjIm02626; Tue, 10 Sep 2002 13:45:18 -0400 (EDT) Date: Tue, 10 Sep 2002 13:45:18 -0400 (EDT) From: Scott Brozell To: "Samuel A. Abrash" cc: CHEMISTRY@ccl.net Subject: Re: CCL:Contacts regarding the Columbus suite of programs In-Reply-To: <5.1.0.14.0.20020910130227.00a19470@facstaff.richmond.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, COLUMBUS is free. Its home page http://www.itc.univie.ac.at/~hans/Columbus/columbus.html provides information including registration forms. Scott Brozell, Ph.D. | e-mail: sbrozell@scripps.edu Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896 The Scripps Research Institute | phone: +1-858-784-8754 10550 N. Torrey Pines Rd. | home page: La Jolla CA 92037 USA | http://www.scripps.edu/~sbrozell On Tue, 10 Sep 2002, Samuel A. Abrash wrote: > Hi, > Can someone tell me who to contact to get information on how to get > the Columbus suite of programs, and how much it costs? > Best regards, > > > Samuel A. Abrash > Associate Professor > Department of Chemistry > University of Richmond > Richmond, VA 23173 > Phone: (804) 289-8248 > Fax: (804) 287-1897 > E-mail: sabrash@richmond.edu > http://www.richmond.edu/~sabrash From chemistry-request@server.ccl.net Tue Sep 10 14:45:07 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 g8AIj7317056 for ; Tue, 10 Sep 2002 14:45:07 -0400 Received: from mailserv2 (mailserv.unb.ca [131.202.3.23]) by hermes.csd.unb.ca (8.12.3/8.12.3) with SMTP id g8AIj5U3026066 for ; Tue, 10 Sep 2002 15:45:05 -0300 (ADT) Received: FROM pop.unb.ca BY mailserv2 ; Tue Sep 10 15:45:05 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 PAA28733 for ; Tue, 10 Sep 2002 15:45:04 -0300 (ADT) X-WebMail-UserID: l72k6 Date: Tue, 10 Sep 2002 15:45:04 -0300 Sender: Robert Flight From: Robert Flight To: Computational Chemistry List X-EXP32-SerialNo: 00003025, 00003442 Subject: distributed computing and autodock Message-ID: <3D761693@webmail1> Mime-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit X-Mailer: WebMail (Hydra) SMTP v3.61.08 CCL Users, I'm wondering if anyone knows if it is possible to perform docking using Autodock on a cluster of networked computers connected by a 10/100 ethernet. I read that Autodock 3.0 was capable of running this way (J. Comput. Chem., 1998, Vol 19(14):1639-1662), however, I may be mistaken. I have not been able to find anything else about this capability of Autodock. Has anyone ever been able to run Autodock like this, and if so, what is involved? Must Autodock be installed on each processor? I will summarize the responses to the list. Thanks, Robert ******************************** Robert Flight Masters Student Department of Chemistry University of New Brunswick Fredericton, NB Canada E3B 6E2 e-mail: L72K6@unb.ca ******************************** From chemistry-request@server.ccl.net Tue Sep 10 11:23:15 2002 Received: from smtp.uh.cu ([216.72.24.105]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g8AFND310452 for ; Tue, 10 Sep 2002 11:23:13 -0400 Received: from fq.uh.cu (canaria.qct.fq.oc.uh.cu [192.168.3.4]) by smtp.uh.cu (Postfix) with ESMTP id E364234479 for ; Tue, 10 Sep 2002 12:21:29 -0400 (CDT) Received: from fq.uh.cu (yaquelin.qct.fq.oc.uh.cu [192.168.3.40]) by fq.uh.cu (8.9.0/8.8.7) with ESMTP id LAA21770 for ; Tue, 10 Sep 2002 11:40:27 -0400 Message-ID: <3D7E1D9B.CA5A404C@fq.uh.cu> Date: Tue, 10 Sep 2002 11:28:11 -0500 From: Juan Alexander Padron Garcia Organization: LQCT X-Mailer: Mozilla 4.7 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: "Chemistry@ccl.net" Subject: X ray structure needed Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear List: I need the X ray structure of several compounds (octene, 2 methyl-octanal and nonanal) to compare structure optimizacion methods. Does any could help me? Best Regards, -- Juan Alexander Padrón García, PhD Student Laboratorio de Química Computacional y Teórica Facultad de Química Universidad de la Habana e-mail: padrongj@fq.uh.cu, alex2473@yahoo.es http://www.fq.uh.cu/investigacion/lqct/index.htm From chemistry-request@server.ccl.net Tue Sep 10 03:28:49 2002 Received: from doarim.bgu.ac.il ([132.72.138.92]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g8A7Sm332582 for ; Tue, 10 Sep 2002 03:28:49 -0400 Received: from gatekeeper1.bgu.ac.il ([132.72.138.92]) by doarim.bgu.ac.il with ESMTP id <20020910072847.NCQC15728.doarim@gatekeeper1.bgu.ac.il> for ; Tue, 10 Sep 2002 10:28:47 +0300 Received: from gatekeeper1.bgu.ac.il (localhost [127.0.0.1]) by gatekeeper1.bgu.ac.il (8.9.3/8.9.3) with ESMTP id JAA20130 for ; Tue, 10 Sep 2002 09:27:40 +0200 (IST) From: ilfir@bgumail.bgu.ac.il Received: from ERA ([132.72.170.150]) by gatekeeper1.bgu.ac.il (8.9.3/8.9.3) with ESMTP id JAA20081 for ; Tue, 10 Sep 2002 09:27:32 +0200 (IST) Date: Tue, 10 Sep 2002 10:30:31 +0200 X-Mailer: The Bat! (v1.47 Halloween Edition) UNREG / CD5BF9353B3B7091 Reply-To: ilfir@bgumail.bgu.ac.il X-Priority: 3 (Normal) Message-ID: <698336366.20020910103031@bgumail.bgu.ac.il> To: chemistry@ccl.net Subject: fluorescence lifetime calculation Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, I am interested in prediction of fluorescence lifetime of organic molecules. Is there any reasonable approach to calculate this value or make approximate estimation. I suppose I may use difference of energies between ground and exited singlet state. Please send on my mail as I am not subscriber. Thank you. Best regards, Ilfir mailto:ilfir@bgumail.bgu.ac.il