From luca@lcfs.chim.UNIFI.IT Tue Jul 1 02:49:17 1997 Received: from cesit1.unifi.it for luca@lcfs.chim.UNIFI.IT by www.ccl.net (8.8.3/950822.1) id CAA29859; Tue, 1 Jul 1997 02:17:13 -0400 (EDT) Received: from lcfs.chim.unifi.it by CESIT1.UNIFI.IT (PMDF V5.0-4 #3688) id <01IKPRUZYHNK0011YZ@CESIT1.UNIFI.IT> for chemistry@www.ccl.net; Tue, 01 Jul 1997 08:16:31 +0100 (MET) Received: by lcfs.chim.unifi.it (5.x/SMI-SVR4) id AA08433; Tue, 01 Jul 1997 08:21:57 +0100 Date: Tue, 01 Jul 1997 08:21:56 +0100 (WET DST) From: Luca Subject: 3D visualisation software X-Sender: luca@lcfs To: chemistry@www.ccl.net Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Content-transfer-encoding: 7BIT Dear CCLers, although I'm pretty sure this question has been already posed (and I beg your pardon for posing it again), I have to ask about a 3D visualisation tool. I worked with SciAn, which is pretty good indeed, but the only existing version needs Z buffer and DGL. Looking on the net I found a software called vis5d, pretty good the same but tuned for metereological data and I found too time-expensive to adapt it to visualize orbitals, electronic density and so on. I'm using molden but I would like to find out soemthing more general (I'm trying to use ELF also, and this feature is not implemented in molden). The software I'm looking for should manage x,y,z,function_value in order to give isosurfaces of the function I'm trying to plot. Something not strictly platform-dependant would be very fine. Thank you for all the information you will provide. Luca Dr. Luca Pedocchi Laboratorio di Chimica Fisica delle Interfasi via Cavour, 82 - 50129 Firenze - ITALY http://lcfs.chim.unifi.it/solid/pedocchi e-mail luca@lcfs.chim.unifi.it phone +39-55-2757793 fax +39-55-219802 Non esistono uomini cattivi, se sono cucinati bene (Stefano Benni) From netsci@awod.com Tue Jul 1 08:49:08 1997 Received: from sumter.awod.com for netsci@awod.com by www.ccl.net (8.8.3/950822.1) id IAA01665; Tue, 1 Jul 1997 08:42:18 -0400 (EDT) Received: from [208.140.97.38] (chs0278.awod.com [208.140.97.38]) by sumter.awod.com (8.8.5/8.8.5) with SMTP id IAA10594; Tue, 1 Jul 1997 08:42:16 -0400 (EDT) X-Sender: arichon@awod.com Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 1 Jul 1997 08:40:04 +0100 To: chemistry@www.ccl.net From: netsci@awod.com (Network Science) Subject: Current Issue of NetSci The current issue of NetSci featuring "Automation of Structure Analysis in Pharmaceutical R&D" by Gary A. McClusky, et al (Parke-Davis Pharmaceutical Research) is available at: http://www.netsci.org From jerickson@dowelanco.com Tue Jul 1 13:49:11 1997 Received: from elinet1.dowelanco.com for jerickson@dowelanco.com by www.ccl.net (8.8.3/950822.1) id NAA03026; Tue, 1 Jul 1997 13:18:39 -0400 (EDT) Received: by elinet1.dowelanco.com id AA26598 (InterLock SMTP Gateway 3.0 for chemistry@www.ccl.net); Tue, 1 Jul 1997 12:18:30 -0500 Received: by elinet1.dowelanco.com (Internal Mail Agent-1); Tue, 1 Jul 1997 12:18:30 -0500 Message-Id: From: "Erickson, Jon" To: "'Hr. Dr. S. Shapiro'" Cc: "'chemistry@www.ccl.net'" Subject: RE: Hydrogen bonding to acetylenes? Date: Tue, 1 Jul 1997 12:19:33 -0500 X-Mailer: Microsoft Exchange Server Internet Mail Connector Version 4.0.994.63 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Have a look at: J. Chem. Phys., 1983, 78, 4063 Theoret. Chim. Acta, 1974, 35, 69 for theoretical acetylene H-bonding work. For other C-H Hbond donor papers see ref. #1 and #4-11 in: JOC, 1995, 60, 1626 Hope this helps, Jon Erickson DowElanco CAMD jerickson@dowelanco.com >---------- >From: Hr. Dr. S. Shapiro[SMTP:toukie@zui.unizh.ch] >Sent: Sunday, June 22, 1997 9:55 AM >To: chemistry@www.ccl.net >Cc: toukie@zui.unizh.ch >Subject: CCL:Hydrogen bonding to acetylenes? > > > > >Dear Colleagues; > > If anyone is aware of publications discussing acetylenic protons as >hydrogen bond donors (e.g., R-C#C-H --- O=C< or Ar-C#C-H --- :N#), kindly >share your information with me. A quick manual search through CA didn't >turn up anything useful, but I might have been searching using the wrong key >words. > > Thanks in advance to all responders. > >Sincerely, > >S. Shapiro >toukie@zui.unizh.ch > > > >--- >Administrivia: This message is automatically appended by the mail exploder: >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html >--- > > From s.hogg@ic.ac.uk Tue Jul 1 14:49:11 1997 Received: from romeo.ic.ac.uk for s.hogg@ic.ac.uk by www.ccl.net (8.8.3/950822.1) id OAA03366; Tue, 1 Jul 1997 14:00:58 -0400 (EDT) From: Received: from judy.ic.ac.uk [155.198.5.5] by romeo.ic.ac.uk with esmtp (Exim 1.62 #1) id 0wj7EY-0000RR-00; Tue, 1 Jul 1997 19:00:58 +0100 Received: from mtcmsa.mt.ic.ac.uk (root@mtcmsag1.mt.ic.ac.uk [155.198.96.22]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id TAA13481 for ; Tue, 1 Jul 1997 19:00:55 +0100 (BST) Received: from mtcsh.mt.ic.ac.uk by mtcmsa.mt.ic.ac.uk (5.x/4.1) id AA29462; Tue, 1 Jul 1997 19:00:53 +0100 Message-Id: <23877.9707011800@mtcsh.mt.ic.ac.uk> Subject: XYZ --> POV To: chemistry@www.ccl.net Date: Tue, 1 Jul 1997 19:00:52 +0100 (BST) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Is there a way to produce POVRAY .pov files from an XYZ input file? I actually have a concatenated series of xyz data points from an MD simulation and would like them, so that when read, they would make a 'movie'. I would like to put them into POVRAY in sequence, and render them as a movie, but what is the best way of doing that? I don't really want to have to de-concatenate them, use babel, then PDB2POV and then render them. I *think* I have seen someone do this, but can't remember who it was, but if anyone can give me a kick in the right direction, I would be very grateful. (p.s. Is XMol available for Linux?) -- Simon Hogg Imperial College, London, UK From s0ecbeze@titan.vcu.edu Tue Jul 1 15:49:12 1997 Received: from titan.vcu.edu for s0ecbeze@titan.vcu.edu by www.ccl.net (8.8.3/950822.1) id PAA03720; Tue, 1 Jul 1997 15:45:29 -0400 (EDT) Received: from [128.172.182.152] by titan.vcu.edu (AIX 4.1/UCB 5.64/4.03) id AA53680; Tue, 1 Jul 1997 15:42:53 -0400 Message-Id: <33B95DD5.1737@titan.vcu.edu> Date: Tue, 01 Jul 1997 15:43:17 -0400 From: Ernst Bezemer Reply-To: s0ecbeze@titan.vcu.edu Organization: VCU X-Mailer: Mozilla 3.01Gold (Win95; I) Mime-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: InsightII help Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, I am trying to bind a compound to a nucleobase within an double stranded DNA generated under the biopolymer module in InsightII, (the compound was generated under a derivative of the AMBER parameter set). Trying to manipulate 1 molecule without moving the other has been unsuccessful. Trying to create a bond between the 2 molecules also doens't work (using the builder module). If anyone can help me out, it would be greatly appreciated. This should be easy, shouldn't it? Thanks, John Cox