From s9610264@cougar.vut.edu.au Thu Sep 4 04:21:58 1997 Received: from cougar.vut.edu.au for s9610264@cougar.vut.edu.au by www.ccl.net (8.8.3/950822.1) id DAA12009; Thu, 4 Sep 1997 03:26:50 -0400 (EDT) Received: from localhost (s9610264@localhost) by cougar.vut.edu.au (8.8.7/8.8.7) with SMTP id RAA05161 for ; Thu, 4 Sep 1997 17:28:36 +1000 (EST) Date: Thu, 4 Sep 1997 17:28:35 +1000 (EST) From: Adnan Hazar To: CCL Subject: Amber parameters Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Although I have done an extensive literature search I have not been able to find Amber parameters for OS-CT-C and OS-CT-N. Your help is appreciated for publications or URLs that might have this kind of information. I have alrady checked http://www.amber.ucsf.edu:80/amber/ and several publications, I had no luck! I shall summarise. Thankyou in advance Regards ********************** Adnan Hazar Chemical Sciences Victoria University Australia ********************** From d.houldershaw@mail.cryst.bbk.ac.uk Thu Sep 4 06:21:57 1997 Received: from iona.cryst.bbk.ac.uk for d.houldershaw@mail.cryst.bbk.ac.uk by www.ccl.net (8.8.3/950822.1) id GAA12595; Thu, 4 Sep 1997 06:19:14 -0400 (EDT) Received: from cara.cryst.bbk.ac.uk by iona.cryst.bbk.ac.uk; (5.65v3.2/2.1/09Sep96-1332PM) with SMTP id <9709041021.AA14267@iona.cryst.bbk.ac.uk>; Thu, 4 Sep 1997 11:21:23 +0100 Message-Id: <340E8B44.16D9A54E@mail.cryst.bbk.ac.uk> Date: Thu, 04 Sep 1997 11:19:48 +0100 From: Dave Houldershaw X-Mailer: Mozilla 4.01 [en] (Win95; I) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: Course - Principles of Protein Structure X-Priority: 3 (Normal) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit An Advanced Certificate in Principles of Protein Structure Using the Internet '97/'98 --------------------------------------------------------------- Web site: http://www.cryst.bbk.ac.uk/PPS2/index.html We are pleased to announce that we are now accepting registrations for this course. This award winning course is taught purely over the internet and involves a number of innovative technologies including use of BioMOO for on-line tutorials, email discussion lists, and the WWW for course material. For more information please browse the URL given above. Please send any queries / requests for application forms to Claire Burton (c.burton@mail.cryst.bbk.ac.uk). The fee for students within the European Union is 260 pounds, for non-EEA students the cost is 575 pounds. Fee payments for overseas students are made by cheque in pounds sterling drawn on a British bank. From stephen_andruski@fmc.com Thu Sep 4 09:22:08 1997 Received: from igw.fmc.com for stephen_andruski@fmc.com by www.ccl.net (8.8.3/950822.1) id IAA13576; Thu, 4 Sep 1997 08:43:54 -0400 (EDT) Received: by igw.fmc.com id AA06206 (InterLock SMTP Gateway 3.0 for chemistry@www.ccl.net); Thu, 4 Sep 1997 07:43:55 -0500 Message-Id: <199709041243.AA06206@igw.fmc.com> Received: by igw.fmc.com (Internal Mail Agent-1); Thu, 4 Sep 1997 07:43:55 -0500 Mime-Version: 1.0 Date: Thu, 4 Sep 1997 08:39:03 -0500 From: stephen_andruski@fmc.com (STEPHEN ANDRUSKI) Subject: Re:Cremer-Pople ring puckering parameters To: chemistry@www.ccl.net Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Description: cc:Mail note part Calculation of the Cremer-Pople ring puckering parameters is part of Mario Nardelli's PARST96 program. FORTRAN source code for this program and some compiled versions are available at: ftp.lmcp.jussieu.fr in the directory pub/sincris/software/structure/parst96 or at ipruniv.cce.unipr.it, directory pub/nardelli. Cremer-Pople parameters are also calculated by the program RICON discussed in J. Chem. Inf. Comput. Sci. 1997, 37(4), 766. This program also implements a modified version of these parameters by Zefirov and Palyulin (two of the authors of the above paper). The article says the PC executable is available from the authors at: ftp://org.chem.msu.su/pub/software/ricon/ I have been unsuccessful at connecting to this server for anonymous ftp. And unfortunately, the authors don't list their e-mail addresses at Moscow State University. I am interested in obtaining the RICON program. I'd be interested in finding out if anyone has gotten a copy. Dr. Stephen W. Andruski FMC Corporation stephen_andruski@fmc.com From genie@qsar.chem.msu.su Thu Sep 4 11:22:01 1997 Received: from org.chem.msu.su for genie@qsar.chem.msu.su by www.ccl.net (8.8.3/950822.1) id KAA14173; Thu, 4 Sep 1997 10:33:57 -0400 (EDT) Received: from org-qsar2.chem.msu.su (org-qsar2.chem.msu.su [158.250.48.99]) by org.chem.msu.su (8.8.5/8.8.5) with ESMTP id SAA09480 for ; Thu, 4 Sep 1997 18:33:44 +0400 (MSD) Message-Id: <199709041433.SAA09480@org.chem.msu.su> From: "Eugene Radchenko" To: Subject: Re: CCL:Cremer-Pople ring puckering parameters Date: Thu, 4 Sep 1997 18:33:44 +0400 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1160 MIME-Version: 1.0 Content-Type: text/plain; charset=KOI8-R Content-Transfer-Encoding: 7bit Dear CCLers, > From: STEPHEN ANDRUSKI > To: chemistry@www.ccl.net > Subject: CCL:Cremer-Pople ring puckering parameters > Date: Thursday, September 04, 1997 5:39 PM > > Cremer-Pople parameters are also calculated by the program RICON > discussed in J. Chem. Inf. Comput. Sci. 1997, 37(4), 766. This > program also implements a modified version of these parameters by > Zefirov and Palyulin (two of the authors of the above paper). The > article says the PC executable is available from the authors at: > > ftp://org.chem.msu.su/pub/software/ricon/ > > I have been unsuccessful at connecting to this server for anonymous > ftp. And unfortunately, the authors don't list their e-mail addresses > at Moscow State University. I am interested in obtaining the RICON > program. I'd be interested in finding out if anyone has gotten a > copy. I am a sysadmin of this server. I just rechecked the FTP archive and the software is indeed available for download. We have had some uplink connectivity problems lately, but now they seem to be cleared. I hope you will be able to download the file successfully. Yours sincerely Eugene Radchenko --- ######################################################### Eugene V. Radchenko Research associate, Computer Chemistry E-mail: genie@qsar.chem.msu.su http://org.chem.msu.su/~genie =================================================== The best screen saver for an unattended server is the on-off switch on the monitor -- Windows 95 PROFESSIONAL, The Cobb Group From fparnold@balihai.uchicago.edu Thu Sep 4 12:22:10 1997 Received: from balihai.uchicago.edu for fparnold@balihai.uchicago.edu by www.ccl.net (8.8.3/950822.1) id LAA14653; Thu, 4 Sep 1997 11:59:25 -0400 (EDT) Received: from localhost by balihai.uchicago.edu via SMTP (950413.SGI.8.6.12/931108.SGI.ANONFTP) for id LAA06746; Thu, 4 Sep 1997 11:55:26 -0500 Date: Thu, 4 Sep 1997 11:55:25 -0500 (CDT) From: "Fred P. Arnold" To: Computational Chemistry List Subject: DeFT and 3rd row elements. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, I've recently tried to build DeFT as available from the CCL Archives, and run it using the DGauss basis sets (appropriately reformatted) on a variety of molecules including PCl5, Cr(CO)6, SF6, etc. Every time that I put in any molecule containing other than 2nd row atoms (Li-Ne), the program finds the initial energy, and then hits in error in MATINV (AMAX <= 10^-30) and stops. This is on an R5000 Indy, running Irix 6.2, development kit version 7.1, o32 executables. It also is not affected by using the -static flag. Any suggestions? Secondly, as a general question, has anyone on the list actually done any work on the DeFT code itself? (other than the author and his group) Other than the note concerning the erroneous parameter to delphi.f, I haven't seen much traffic concerning this since its release. -fred Frederick P. Arnold, Jr. The University of Chicago: Dept. of Chem., U. of Chicago Where the End of the World Began. 5735 S. Ellis Ave Chicago, IL 60637 From DAVID@UCONNVM.UCONN.EDU Thu Sep 4 13:22:03 1997 Received: from UConnVM.UConn.Edu for DAVID@UCONNVM.UCONN.EDU by www.ccl.net (8.8.3/950822.1) id MAA14907; Thu, 4 Sep 1997 12:36:29 -0400 (EDT) Received: from UCONNVM.UCONN.EDU by UConnVM.UConn.Edu (IBM VM SMTP V2R2) with BSMTP id 9205; Thu, 04 Sep 97 12:36:39 EDT Received: from UConnVM.UConn.Edu (NJE origin DAVID@UCONNVM) by UCONNVM.UCONN.EDU (LMail V1.2c/1.8c) with BSMTP id 5587; Thu, 4 Sep 1997 12:36:40 -0400 Date: Thu, 04 Sep 97 12:35:45 EDT From: Carl David Subject: Lost JChemEd Article:kinetics of H_2 gas production To: chemistry@www.ccl.net X-Mailer: MailBook 96.02.327 Message-Id: <970904.123639.EDT.DAVID@UConnVM.UConn.Edu> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: 7BIT We have lost an article (and reference) to a p. chem. lab experiment concerning generating gasous H_2 and measuring the kinetics of this via the pressure. Does someone on the list happen to have this reference? Thanks Carl David From kedziora@chem.nwu.edu Thu Sep 4 18:22:05 1997 Received: from mercury.chem.nwu.edu for kedziora@chem.nwu.edu by www.ccl.net (8.8.3/950822.1) id SAA16575; Thu, 4 Sep 1997 18:07:03 -0400 (EDT) Received: (from kedziora@localhost) by mercury.chem.nwu.edu (8.8.5/8.8.5) id RAA27524 for chemistry@www.ccl.net; Thu, 4 Sep 1997 17:06:04 -0500 (CDT) From: Gary Kedziora Message-Id: <199709042206.RAA27524@mercury.chem.nwu.edu> Subject: Windows NT for DEC Alpha: viable OS? To: chemistry@www.ccl.net Date: Thu, 4 Sep 1997 17:06:04 -0500 (CDT) X-Mailer: ELM [version 2.5 PL0a3] Content-Type: text We have an opportunity for a good deal on a couple of DEC Personal Workstation 433 au machines. We would like to keep software costs as low as possible, and one option would be to get Windows NT rather than Digital Unix. The workstations would be used mainly for code development, and all of my experience so far has been with Unix. I would like to hear about any experiences with alpha NT or any opinions about alpha NT. Is it a viable option? I understand that not all of the software running under Windows NT has been ported to the alpha chip. Does anybody have any experience with the Intel chip emulator FX!32? Gary Kedziora From info@schrodinger.com Thu Sep 4 19:22:05 1997 Received: from schrodinger.com for info@schrodinger.com by www.ccl.net (8.8.3/950822.1) id SAA16712; Thu, 4 Sep 1997 18:41:24 -0400 (EDT) Received: (from info@localhost) by schrodinger.com (8.8.5/8.8.5+relay) id PAA04377 for chemistry@www.ccl.net; Thu, 4 Sep 1997 15:41:54 -0700 (PDT) Date: Thu, 4 Sep 1997 15:41:54 -0700 (PDT) From: "Info at Schrodinger Inc." Message-Id: <199709042241.PAA04377@schrodinger.com> To: chemistry@www.ccl.net Subject: Jaguar 3.0 Software Announcement Dear CCLers, Schrodinger, Inc. is now shipping version 3.0 of its electronic structure software package, Jaguar (formerly known as PS-GVB). Jaguar 3.0 includes a number of performance enhancements, with especially large speedups for Density Functional Theory, and a new theoretical method, GVB-LMP2. Supported platforms include SGI, DEC, HP, PC (Linux), IBM, and Cray. For full details of Jaguar's features and capabilities, visit our Web page or contact us directly: Schrodinger, Inc. * Sales 800-207-7482 * Las Vegas ACS booth #211 info@schrodinger.com * 121 SW Morrison, Suite 1212, Portland, OR 97204 http://www.schrodinger.com * Phone 503-299-1150 * Fax 503-299-4532 From bruno@antas.agraria.uniss.it Thu Sep 4 19:24:14 1997 Received: from ICINECA.CINECA.IT for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id SAA16667; Thu, 4 Sep 1997 18:32:34 -0400 (EDT) Received: from cinymp.cineca.it by ICINECA.CINECA.IT (IBM VM SMTP V2R2) with TCP; Fri, 05 Sep 97 00:33:46 ITA Received: from antas.agraria.uniss.it by cinymp.cineca.it with SMTP (5.61/CRI-80.1) id AA44786; Fri, 5 Sep 97 00:31:54 +0200 Date: Fri, 5 Sep 1997 00:30:52 +0100 (NFT) From: "Dr. Bruno Manunza" To: "Fred P. Arnold" Cc: Computational Chemistry List Subject: Re: CCL:DeFT and 3rd row elements. In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 4 Sep 1997, Fred P. Arnold wrote: > Hello, > > I've recently tried to build DeFT as available from the CCL Archives, and > run it using the DGauss basis sets (appropriately reformatted) on a > variety of molecules including PCl5, Cr(CO)6, SF6, etc. Every time that I > put in any molecule containing other than 2nd row atoms (Li-Ne), the > program finds the initial energy, and then hits in error in MATINV (AMAX > <= 10^-30) and stops. This is on an R5000 Indy, running Irix 6.2, > development kit version 7.1, o32 executables. It also is not affected by > using the -static flag. Any suggestions? > > Secondly, as a general question, has anyone on the list actually done any > work on the DeFT code itself? (other than the author and his group) Other > than the note concerning the erroneous parameter to delphi.f, I haven't > seen much traffic concerning this since its release. > > -fred > > Dear Fred, I've build the DeFT on a RS6000 running AIX3.2.5 and recently started some calculation on copper. I had (have) hard problem on convergence but no message as the one you got. You may mail me your file(s) and I'll try with them. I also may try building the executable on a SGI O2 running IRIX Release 6.3 IP32 and check your files on it. Concerning elements other than 2nd row atoms (Li-Ne) I've converted the DGAUSS basis sets found in the CCL archive. DeFT seems to explicitly need also the XC auxiliary basis set which misses in the DGAUSS or other distributions. I've set the coefficients in the XC basis sets equal to 1/3 the ones of the density auxiliary basis set. I've done this after inspecting the XC coefficients in the original DeFT basis set distribution. It seemed an undeclared rule. After doing this I've found that basis sets for most elements (others than Li-Ne) are archived at ftp://ftp.caos.kun.nl/pub/misc/deft/ The XC auxiliary bs are also given in this distribution and are as those I computed. So I'm curious to know how did you managed to get the XC aux. bs. Concerning your second question, I know that the DeFT code originated the DeMon code (or viceversa; it is not very well stated) which is handled at Montpellier (France) and Montreal by Salahub and coworkers (there is a web page at http://palladium.enscm.fr/ ). Also I'm not aware of works done on or with the DeFT code apart from the author efforts. I know the code is implemented at the CAOS CAMM server in netherland but the server statistics shows null usage of the code. I'd like to know if any in the list use it or know about someone doing that. Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it