From armel@fluo.univ-lemans.fr Tue Nov 12 09:31:20 1996 Received: from ciripa.idris.fr for armel@fluo.univ-lemans.fr by www.ccl.net (8.8.2/950822.1) id IAA23305; Tue, 12 Nov 1996 08:47:55 -0500 (EST) Received: from fluo.univ-lemans.fr (fluo.univ-lemans.fr [193.52.30.128]) by ciripa.idris.fr (8.8.2/8.8.0) with SMTP id OAA21671 for ; Tue, 12 Nov 1996 14:47:25 +0100 Received: from pcb4122.univ-lemans.fr by fluo.univ-lemans.fr (AIX 3.2/UCB 5.64/4.03) id AA16566; Tue, 12 Nov 1996 09:27:15 +0100 Message-Id: <1.5.4.32.19961112083022.00667778@fluo.univ-lemans.fr> X-Sender: armel@fluo.univ-lemans.fr (Unverified) X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 12 Nov 1996 09:30:22 +0100 To: chemistry@www.ccl.net From: Armel Le Bail Subject: Re: CCL:M:HPGL files creasted by MOPAC DENSITY Dear All, Andrea wrote: >I am having a slight problem dealing with the electron density HPGL files >generated by MOPAC DENSITY. I am able to read them into WORD but I would >like to change the colour of the contours - for instance to dotted >and solid both in black for positive and negative electron densities. > >Does anybody know of a way to do this - for instance are there lines >in the HPGL files that I can edit? You can edit HPGL files. Colours are governed by "pen numbers" defined in the HPGL files by: ;SPn; with n=1 or 2 or ... and the color remains valid for all subsequent orders up to the next SP in the HPGL file. Generally SP1 is for black. You have just to edit the file, search for SP and change the pen numbers at your convenience. Armel Armel Le Bail, Laboratoire des Fluorures URA CNRS 449 Faculte des Sciences, Universite du Maine, F-72017 Le Mans, France http://fluo.univ-lemans.fr:8001/ and/or http://pcb4122.univ-lemans.fr/ From ccl@www.ccl.net Tue Nov 12 10:13:03 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.2/950822.1) id KAA24211; Tue, 12 Nov 1996 10:06:14 -0500 (EST) Received: from tlon.unq.edu.ar for seba@tlon.unq.edu.ar by bedrock.ccl.net (8.8.2/950822.1) id KAA18998; Tue, 12 Nov 1996 10:06:12 -0500 (EST) Received: from alien.unq.edu.ar (alien10.unq.edu.ar [170.210.73.80]) by tlon.unq.edu.ar (8.8.2/8.6.10) with SMTP id MAA32537 for ; Tue, 12 Nov 1996 12:13:25 -0300 Date: Tue, 12 Nov 1996 12:13:25 -0300 Message-Id: <199611121513.MAA32537@tlon.unq.edu.ar> X-Sender: seba@tlon.unq.edu.ar X-Mailer: Windows Eudora Versión 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable To: chemistry@ccl.net From: seba@unq.edu.ar (sebastian fernandez) Subject: OPLS parameters for acetonitrilo Hi! Does anybody know OPLS/AMBER parameters for acetonitrilo CH3CN? I would really apperciate any information. Thanks a lot. Sebasti=E1n Fern=E1ndez Alberti Centro de Estudios e Investigaciones Univ. Nacional de Quilmes Saenz Pe=F1a 180, 1876 Bernal, Prov. Buenos Aires Argentina From ccl@www.ccl.net Tue Nov 12 11:13:03 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.2/950822.1) id KAA24668; Tue, 12 Nov 1996 10:57:45 -0500 (EST) Received: from wugate.wustl.edu for reichertd@mirlink.wustl.edu by bedrock.ccl.net (8.8.2/950822.1) id KAA20035; Tue, 12 Nov 1996 10:57:45 -0500 (EST) Received: from mirlink.wustl.edu (mirlink.wustl.edu [128.252.155.1]) by wugate.wustl.edu (8.7.5/8.7.3) with SMTP id JAA21890 for ; Tue, 12 Nov 1996 09:57:46 -0600 Message-Id: <199611121557.JAA21890@wugate.wustl.edu> Date: 12 Nov 1996 09:55:55 -0600 From: "David Reichert" Subject: Multiprocessor Software To: "Comp Chem List" Dear CCLers; A recent summary by Carles Colominas on perfomence benchmarks on various systems, indicted some impressive results for Pentium Pro systems. This got me to wondering wether anyone has been developing modeling software (MM, semi-emp, or ab initio) for multiprocessor PowerPC based systems. Macintosh based systems from Apple, UMAX, and Daystar are all shipping systems with at least 2 180MHz 604e processors with faster ones coming in the near future, and of course there is the BeBox as well with multi-processors. It seems to me that with this kind of CPU power, workstations costing 2 - 4 times as much don't make all that much sense. I'd be interested in hearing people's thoughts and or experiences with these type of systems, and will post a summary if there is any interest. Thanks, David E. Reichert, Ph.D. Mallinckrodt Inst. of Radiology Div. Radiation Sciences phone: (314)362-8461 fax: (314)362-9940 e-mail: reichertd@mirlink.wustl.edu From polowin@hyper.hyper.com Tue Nov 12 11:13:09 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.8.2/950822.1) id KAA24485; Tue, 12 Nov 1996 10:34:40 -0500 (EST) Received: from hyper.hyper.com (hyper.hyper.com [206.51.24.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id KAA10953; Tue, 12 Nov 1996 10:39:58 -0500 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:CHEMISTRY@www.ccl.net id AA07870; Tue, 12 Nov 96 10:39:51 -0500 Date: Tue, 12 Nov 96 10:39:51 -0500 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9611121539.AA07870@hyper.hyper.com> To: Charilaos Linaras , CHEMISTRY@www.ccl.net Subject: Re: CCL:Energy of Solvation for Proteins > From: Charilaos Linaras > Date: Fri, 8 Nov 1996 12:07:48 -0500 (EST) > > I would like to have your suggestions on any existing > programs for the calculation of the energy of solvation > of proteins. You can do this with any software that can calculate the energy of the solvated structure (including our HyperChem software). Calculate the energy of the system, and save the file. Then delete the protein and calculate the energy of the solvent molecules; bring the file back, delete the solvent, and calculate the energy of the protein without solvation. The difference between the first value and the sum of the latter two is the interaction energy between the protein and the solvent. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/