From noy@atc.atccu.chula.ac.th Tue Feb 6 01:40:41 1996 Received: from atc.atccu.chula.ac.th for noy@atc.atccu.chula.ac.th by www.ccl.net (8.6.10/950822.1) id BAA26179; Tue, 6 Feb 1996 01:35:43 -0500 Received: by atc.atccu.chula.ac.th (5.57/CFTHAI-2e1.ULTRIX) id AA04081; Tue, 6 Feb 96 13:43:17 GMT From: noy@atc.atccu.chula.ac.th (Teerakiat Kerdcharoen) Message-Id: <9602061343.AA04081@atc.atccu.chula.ac.th> Subject: Compiling GAMESS on SGI Power Challenge ? To: chemistry@www.ccl.net Date: Tue, 6 Feb 1996 13:43:16 +0000 (WET) X-Mailer: ELM [version 2.4 PL20] Content-Type: text Content-Length: 260 Dear Cyberchemists, I would like to hear from you who succeeds in compiling GAMESS on SGI Power Challenge. Would you please point me to the right direction or give me "makefile" or patch to the ordinary version. Thanks a lot in advance. take care, Teerakiat From amir@genie.terra.co.il Tue Feb 6 02:10:42 1996 Received: from genie.terra.co.il for amir@genie.terra.co.il by www.ccl.net (8.6.10/950822.1) id CAA26430; Tue, 6 Feb 1996 02:08:39 -0500 Received: (from amir@localhost) by genie.terra.co.il (8.6.12/8.6.12) id HAA12568; Tue, 6 Feb 1996 07:06:37 GMT Date: Tue, 6 Feb 1996 09:06:34 +0200 (IST) From: Amir Gil X-Sender: amir@genie.terra.co.il To: BBS CHARMM cc: chemistry@www.ccl.net Subject: CHARMm trajectory files-difference between SGI and alpha outputs Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello netters! I have a problem reading trajectory binary files.The files are produced by CHARMm (v23f3) on DEC ALPHA machine, and I am trying to read them on SGI INDY machine. To test it I produced the same files on the INDY machine and they were different(by the diff commaned) but the same size. When trying to read the ALPHA produced files by the SGI machine you get an EOF message and the program stops. Does anybody have a solution to this? Mabe there is a simple translator ? Thanks in advance Amir !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! Amir Gil ! ! Chemical and Application engineer ! ! Terra Computers ! ! Ashuah 6 st. ! ! Omer ! ! ISRAEL 84965 ! ! Tel. 07-467502 ! ! Fax. 07-467475 ! ! E-Mail amir@genie.terra.co.il ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! From tamasgunda@tigris.klte.hu Tue Feb 6 02:40:44 1996 Received: from tigris.klte.hu for tamasgunda@tigris.klte.hu by www.ccl.net (8.6.10/950822.1) id CAA26650; Tue, 6 Feb 1996 02:35:59 -0500 Message-Id: <199602060735.CAA26650@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Tue, 06 Feb 1996 08:36:35 EST Sender: X-MX-Warning: Warning -- Invalid "From" header. From: "tamasgunda@tigris.klte.hu" To: chemistry@www.ccl.net Date: Tue, 6 Feb 1996 08:36:29 +1 Subject: Gaussian Z-matrix Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Dear Netters, Could anybody out there tell me, that where in the cyberspace can be found a precise description of Gaussian Z-matrix ? Thanks in advance, Tamas E. Gunda ************************************************************************ Tamas E. Gunda, Ph.D. phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ************************************************************************ From walt@panix.com Tue Feb 6 04:10:45 1996 Received: from panix3.panix.com for walt@panix.com by www.ccl.net (8.6.10/950822.1) id EAA27245; Tue, 6 Feb 1996 04:02:27 -0500 Received: (from walt@localhost) by panix3.panix.com (8.7/8.7/PanixU1.3) id EAA21444; Tue, 6 Feb 1996 04:00:51 -0500 (EST) From: Walter Polkosnik Message-Id: <199602060900.EAA21444@panix3.panix.com> Subject: Re: CCL:CHARMm trajectory files-difference between SGI and alpha outputs To: amir@genie.terra.co.il Date: Tue, 6 Feb 1996 04:00:49 -0500 (EST) Cc: chemistry@www.ccl.net In-Reply-To: from "Amir Gil" at Feb 6, 96 09:06:34 am X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit > Hello netters! > I have a problem reading trajectory binary files.The files are produced by > CHARMm (v23f3) on DEC ALPHA machine, and I am trying to read them on SGI > INDY machine. > To test it I produced the same files on the INDY machine and they were > different(by the diff commaned) but the same size. When trying to read > the ALPHA produced files by the SGI machine you get an EOF message and > the program stops. > Does anybody have a solution to this? > Mabe there is a simple translator ? > Thanks in advance > Amir Different computer architectures store data differently, because of microprocessor hardware details. In order to convert your DEC files to SGI, you first must use the DYNA FORM command on the DEC DCD files to convert the files to text (DHX) format. You then need to ftp those files to the SGI and run the text files through DYNA UNFORM in CHARMm. I have done this before to convert Cray files to SGI files. If you need ore information I can send you my CHARMm input files that do this. From rosa@risc2.iaif.pa.cnr.it Tue Feb 6 06:40:47 1996 Received: from risc2.iaif.pa.cnr.it for rosa@risc2.iaif.pa.cnr.it by www.ccl.net (8.6.10/950822.1) id GAA28285; Tue, 6 Feb 1996 06:34:58 -0500 Received: by risc2.iaif.pa.cnr.it (AIX 3.2/UCB 5.64/4.03) id AA15197; Tue, 6 Feb 1996 12:25:32 +0100 Date: Tue, 6 Feb 1996 12:25:32 +0100 From: rosa@risc2.iaif.pa.cnr.it (Rosina Noto) Message-Id: <9602061125.AA15197@risc2.iaif.pa.cnr.it> To: CHEMISTRY@www.ccl.net Subject: software to analize normals mode Dear Collegueas, I' am looking for a program to analize the normals mode of molecules (starting from the output og frequencies of G92). Does anyone have access to such a program? Thanks in advance. Rosina Noto ************************** Dr. R. Noto Natl Res Council Inst Interdisciplinary Applicat Phys Via Archirafi 36 I- 90123 PALERMO ITALY ************************** From owner-chemistry@ccl.net Tue Feb 6 09:10:49 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id JAA00330; Tue, 6 Feb 1996 09:00:54 -0500 Received: from msuvx1.memphis.edu for cundarit@cc.memphis.edu by bedrock.ccl.net (8.7.1/950822.1) id JAA07762; Tue, 6 Feb 1996 09:00:45 -0500 (EST) Received: from [141.225.145.9] (141.225.145.9) by MSUVX1.MEMPHIS.EDU (PMDF V5.0-3 #7188) id <01I0VWGDH4WW937QCC@MSUVX1.MEMPHIS.EDU> for chemistry@ccl.net; Tue, 06 Feb 1996 08:01:56 -0600 (CST) Date: Tue, 06 Feb 1996 07:58:49 -0600 From: cundarit@cc.memphis.edu (Thomas R. Cundari) Subject: semi-empirical calcs on phosphorus compounds To: in@"chemistry@ccl.net" Message-id: MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT Hi, Does anyone have any experience applying semiempirical methods (AM1 or PM3) to phosphine oxides (O=P(alkyl)3), or their phosphate analogues (O=P(O-alkyl)3)? I searched MedLine and a few other electronic databases and couldn't find any refs that looked appropriate. Based on a few calcs, it looks like AM1 predicts P-C bonds too short, while PM3 gives P-O bonds which are too long. Any pertinent refs to semiempirical calcs on organophosphorus compounds would be most welcome. Tom Tom Cundari Associate Professor Department of Chemistry University of Memphis (under T in the ACS Grad Directory!) Memphis, TN 38152 phone: 901-678-2629 FAX: 901-678-3447 e-mail:cundarit@cc.memphis.edu http://www.chem.memphis.edu/umchem.html See (WWW page: http://www.tc.cornell.edu:80/er94/ff04fall/ff04chem.html) for more info about research in the Cundari group From owner-chemistry@ccl.net Tue Feb 6 09:55:50 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id JAA00669; Tue, 6 Feb 1996 09:41:07 -0500 Received: from chemibm1.chemie1.uni-rostock.de for nfc512@chemibm1.chemie1.uni-rostock.de by bedrock.ccl.net (8.7.1/950822.1) id JAA08267; Tue, 6 Feb 1996 09:40:53 -0500 (EST) Received: by chemibm1.chemie1.uni-rostock.de (AIX 3.2/UCB 5.64/4.03) id AA15054; Tue, 6 Feb 1996 15:40:45 +0100 From: nfc512@chemibm1.chemie1.uni-rostock.de (Michael Lalk ) Message-Id: <9602061440.AA15054@chemibm1.chemie1.uni-rostock.de> Subject: DeFT for CRAY To: chemistry@ccl.net Date: Tue, 6 Feb 1996 15:40:45 +22294909 (NFT) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Dear CCL's, I'm searching for a makefile to compile DeFT on a CRAY/Y-MP. I will be greatfull for any comments. Thank you Michael Lalk ________________________________________________________________________________ Michael Lalk Tel.: 0381/498-1772 Department of Chemistry Fax.: 0381/498-1763 University of Rostock Buchbinderstrasse 9 D-18051 Rostock GERMANY e-mail: nfc512@chemibm1.chemie1.uni-rostock.de X400: c=de; a=d400; p=uni-rostock; ou=stud; s=lalk; gi=michael ________________________________________________________________________________ From jjv5@unfunf.chem.psu.edu Tue Feb 6 10:01:05 1996 Received: from r02n08.cac.psu.edu for jjv5@unfunf.chem.psu.edu by www.ccl.net (8.6.10/950822.1) id JAA00829; Tue, 6 Feb 1996 09:54:23 -0500 Received: from portal.chem.psu.edu (portal.chem.psu.edu [128.118.30.200]) by r02n08.cac.psu.edu (8.7.3/8.6.12) with SMTP id OAA63330 for ; Tue, 6 Feb 1996 14:54:22 GMT Received: from unfunf by portal.chem.psu.edu (8.6.10/RS6000-Server-1.0) id IAA23260; Tue, 6 Feb 1996 08:47:07 -0500 Received: by unfunf (950911.SGI.8.6.12.PATCH825/940406.SGI) id IAA01401; Tue, 6 Feb 1996 08:41:45 -0500 Date: Tue, 6 Feb 1996 08:41:45 -0500 From: jjv5@unfunf.chem.psu.edu (James Vincent) Message-Id: <199602061341.IAA01401@unfunf> To: chemistry@www.ccl.net Subject: Request for comments X-Mailer: [XMailTool v3.1.2b] Hello all, I am interested in starting a periodic real time interactive forum between industry leaders/representatives and students or other interested people. The purpose would be to further contact and understanding between students and industry in the manner of a site visit or career day. This could enable industry representatives to reach a wider more diverse audience at considerably less expense than a typical school visit while at the same time giving students access to many more industry professional than they might normally be able to meet through traditional means. The technological details of such a forum are simple. I won't detail them here. Rather I ask for your comments on the concept. If you are a student would you be interested in speaking to industry representatives periodically, remotely, online? If your are in industry does this idea have any appeal? I will summarize to the list if their is sufficent interest. Thanks, Jim Vincent From elewars@alchemy.chem.utoronto.ca Tue Feb 6 10:55:50 1996 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.10/950822.1) id KAA01889; Tue, 6 Feb 1996 10:41:53 -0500 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.1/8.7.1) id KAA16092 for chemistry@www.ccl.net; Tue, 6 Feb 1996 10:41:50 -0500 (EST) Date: Tue, 6 Feb 1996 10:41:50 -0500 (EST) From: "E. Lewars" Message-Id: <199602061541.KAA16092@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: ANALYZING G92 FREQS 1996 Jan 26 Hello, There was a recent query about analyzing normal vibrational modes as calc by Gaussian 92. The program MolWin, for IBM compatible PC's, will accept Gaussian 92 output and animate the freqs. The pictures created by MolWin from G92 freq (or opt) jobs can also be exported to WordPerfect and annotated for publication. G94 output may have to be modified for MlWin. MolWin was written by Dr Pavel Ganelin of the Catholic University of America, 48ganelin@cua.edu It should be obtainable from oak.oakland.edu/simtel/win3/chem/molwin23.zip E. Lewars ==== From huang@mazda.wavefun.com Tue Feb 6 11:10:51 1996 Received: from volvo.wavefun.com for huang@mazda.wavefun.com by www.ccl.net (8.6.10/950822.1) id KAA02038; Tue, 6 Feb 1996 10:58:02 -0500 Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA27759; Tue, 6 Feb 96 07:58:12 -0800 Received: from mazda.wavefun.com(198.147.95.6) by volvo.wavefun.com via smap (V1.3) id sma027757; Tue Feb 6 07:57:51 1996 Received: by mazda.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:CHEMISTRY@www.ccl.net id AA24800; Tue, 6 Feb 96 07:57:18 -0800 From: "Wayne Huang" Message-Id: <9602060757.ZM24798@mazda.wavefun.com> Date: Tue, 6 Feb 1996 07:57:18 -0800 In-Reply-To: rosa@risc2.iaif.pa.cnr.it (Rosina Noto) "CCL:G:software to analize normals mode" (Feb 6, 12:25pm) References: <9602061125.AA15197@risc2.iaif.pa.cnr.it> Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: rosa@risc2.iaif.pa.cnr.it (Rosina Noto), CHEMISTRY@www.ccl.net Subject: Re: CCL:G:software to analize normals mode Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Feb 6, 12:25pm, Rosina Noto wrote: > Subject: CCL:G:software to analize normals mode > Dear Collegueas, > I' am looking for a program to analize the normals mode of molecules (starting > from the output og frequencies of G92). > Does anyone have access to such a program? Thanks in advance. There must be plenty of programs out there to do this. Among them, Spartan has external interface with G92 which allows normal vibration animation from frequencies calculated from G92. Check our Web site: http://ww.wavefun.com for more info. --Wayne -- +---------------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92715 | | Wavefunction, Inc. | (714)955-2120 Fax: (714)955-2118 | | huang@wavefun.com | World Wide Web: http://wavefun.com | +---------------------------------------------------------------------+ From amasunov@shiva.Hunter.CUNY.EDU Tue Feb 6 11:40:54 1996 Received: from hcrelay.hunter.cuny.edu for amasunov@shiva.Hunter.CUNY.EDU by www.ccl.net (8.6.10/950822.1) id LAA02732; Tue, 6 Feb 1996 11:38:35 -0500 Received: from shiva.hunter.cuny.edu (amasunov@shiva.hunter.cuny.edu [146.95.128.96]) by hcrelay.hunter.cuny.edu (8.6.12/george0995) with SMTP id LAA01730; Tue, 6 Feb 1996 11:42:29 -0500 Date: Tue, 6 Feb 1996 11:38:56 -0500 (EST) From: Artem Masunov To: rosa@risc2.iaif.pa.cnr.it cc: Artem Masunov Subject: RE: software to analize normal modes Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Rosina, To visualize vibrations under Unix/X-Windows MolDen is the best. And it reads Gaussian94 (G92,Gamess,...) output directly. Source and executables for various platforms (including IBM RISC/6000) are available from author: http://www.caos.kun.nl/~schaft/molden/molden.html Regards, Artem amasunov@shiva.hunter.cuny.edu From hebant@ext.jussieu.fr Tue Feb 6 11:46:48 1996 Received: from shiva.jussieu.fr for hebant@ext.jussieu.fr by www.ccl.net (8.6.10/950822.1) id LAA02726; Tue, 6 Feb 1996 11:38:19 -0500 Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.6.10/jtpda-5.1) with ESMTP id QAA11492 for ; Tue, 6 Feb 1996 16:58:14 +0100 Received: from [134.157.11.16] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Tue, 6 Feb 1996 16:58:11 +0100 X-Sender: hebant@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 6 Feb 1996 17:01:22 +0100 To: CHEMISTRY@www.ccl.net From: hebant@ext.jussieu.fr (Pascal HEBANT) Subject: Iglo basis Hi netters, I am looking for informations about IGLO basis. Regards ***************************************************************************** Pascal HEBANT Laboratoire d'Electrochimie et de Chimie Analytique Ecole Nationale Superieure de Chimie de Paris 11 rue Pierre et Marie Curie 75005 Paris FRANCE tel: 33 (1) 44 27 66 94 fax: 33 (1) 44 27 67 50 http://alcyone.enscp.jussieu.fr/Pages/LECA/Electrochimie.html ***************************************************************************** From vuckovic@hyper.com Tue Feb 6 12:10:52 1996 Received: from www.hyper.com for vuckovic@hyper.com by www.ccl.net (8.6.10/950822.1) id MAA03006; Tue, 6 Feb 1996 12:04:41 -0500 Received: (from vuckovic@localhost) by www.hyper.com (8.6.12/8.6.12) id MAA04724 for chemistry@www.ccl.net; Tue, 6 Feb 1996 12:13:49 -0500 From: Dragan Vuckovic Message-Id: <199602061713.MAA04724@www.hyper.com> Subject: HyperChem Lite! To: chemistry@www.ccl.net Date: Tue, 6 Feb 1996 12:13:47 -0500 (EST) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 2552 HyperChem Lite: A Molecular Modeling Tool for Researchers and Students Hypercube, Inc. is announcing that it has developed and will market, sell, and support its new product, HyperChem Lite, Release 1.0 for Windows for researchers and students. This new product is mainly a lower-cost subset of Hypercube's popular molecular modeling package, HyperChem, although it contains certain new features that will not appear in HyperChem until Release 5.0. For example, it has ball and stick renderings of molecules, as well as flat CPK rendering, and 3D renderings of molecular orbitals and charge densities, now available only in ChemPlus, a professional set of extensions to HyperChem. Other improvements have been made so that HyperChem Lite can explore the structures and properties of molecular systems including all the elements from the periodic table. HyperChem Lite contains a flexible user interface that allows easy building, manipulation, and displaying molecules in many different ways. Its model builder turns rough sketches straight into 3D structures. It can even handle highly coordinated metal complexes. Rendering include sticks, ball and sticks, discs, and CPK spheres, with the possibility of defining stick thickness or to make the spheres shaded or flat. Stereo viewing is available, and orbitals and electronic properties can be displayed as wire-mesh or shaded solid surfaces, or as contour plots. Powerful computational programs allow one to carry out many different kinds of simulations. HyperChem Lite includes two fully integrated "computational back ends". Semi-empirical quantum mechanics, at the Extended Huckel level, provides the capability of calculating electronic properties and orbitals of molecules, while geometry optimization is done using molecular mechanics with the MM+ force field. It has molecular dynamics at the playback level, to analyze chemical reactions and the trajectories of colliding molecules. For more information about HyperChem Lite and other products contact Hypercube, Inc. at info@hyper.com, or visit our home page at http://www.hyper.com. ___________________________________________________________________ Dr. Dragan Lj. Vuckovic phone: (519) 725-4040 International Marketing Manager fax: (519) 725-5193 Hypercube, Inc. e-mail: vuckovic@hyper.com 419 Phillip Street URL: http://www.hyper.com Waterloo, Ontario Canada, N2L 3X2 From owner-chemistry@ccl.net Tue Feb 6 12:25:52 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id MAA03112; Tue, 6 Feb 1996 12:15:27 -0500 Received: from CHEMRES.CHEM.CORNELL.EDU for tang@Xtended.chem.cornell.edu by bedrock.ccl.net (8.7.1/950822.1) id MAA10695; Tue, 6 Feb 1996 12:15:21 -0500 (EST) From: Received: from XTENDED.CHEM.CORNELL.EDU by CHEMRES.CHEM.CORNELL.EDU with SMTP (1.36.108.10/15.6) id AA10249; Tue, 6 Feb 1996 12:13:10 -0500 Received: (from tang@localhost) by Xtended.chem.cornell.edu (8.7.1/8.7.1) id MAA16449; Tue, 6 Feb 1996 12:12:26 -0500 Date: Tue, 6 Feb 1996 12:12:26 -0500 Message-Id: <199602061712.MAA16449@Xtended.chem.cornell.edu> To: chemistry@ccl.net Subject: solvent effect on spectra Hi, there! I was asked lately by someone who was interested in theoretical studies on solvent effect on the electronic transitions of organic compounds. Could you guys point me to recent publications on this subject? Many thanks in advance. I'll summarize if there is enough interest. Best... Huang TANG -Cornell Quantum Therapy Center for Molecules and Solids :-) From Jeffrey.Gosper@brunel.ac.uk Tue Feb 6 12:30:39 1996 Received: from cook.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.6.10/950822.1) id MAA03128; Tue, 6 Feb 1996 12:18:49 -0500 Received: from molnir.brunel.ac.uk by cook.brunel.ac.uk with SMTP (PP); Tue, 6 Feb 1996 13:31:35 +0000 From: Jeffrey J Gosper Message-Id: <25182.9602061331@molnir.brunel.ac.uk> Subject: Contouring code/algorithms To: chemistry@www.ccl.net Date: Tue, 6 Feb 1996 13:31:14 +0000 (GMT) Cc: ca91cmm2@brunel.ac.uk X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 422 Dear CCL readers, we are interested in producing contour plots within one of our programs of 3D data points. The data has two independent axes (in a regular array) and a single dependant axis (i.e. the plot is of 2 geometrical and 1 energy parameters) We would like to know whether there is any good sources of information, code or alogorithms that would help us. Thanks for your help Jeff Gosper and Conor McMenamin