From dave@carbon.chem.csiro.au Thu Jul 22 10:33:58 1993 Message-Id: <199307220534.AA15724@shark.mel.dit.csiro.au> Date: Thu, 22 Jul 93 15:33:58 EST From: (Dr.) Dave Winkler Subject: Thanks to respondants to W question To: chminf-l@iubvm.ucs.indiana.edu, chemistry@ccl.net Thanks to those who helped me with my ab initio calcs on tungsten compounds question. Cheers, Dave __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. "Life is what happens to you while you're making other plans" From vepa@rox.mel.dbe.csiro.au Fri Jul 23 02:30:37 1993 Date: Thu, 22 Jul 93 16:30:37 +1000 From: vepa@rox.mel.dbe.csiro.au (Vidana C. Epa) Message-Id: <9307220630.AA02012@rox.mel.dbe.csiro.au> To: CHEMISTRY@ccl.net Subject: References for Proton Affinities? Dear fellow comp. chemists, Can anybody out there point to references for values (theoretical or expt.) of proton affinities, (B + H+ ---> BH+), IN AQUO, for small organic molecules (especially alcohols, thioalcohols, etc.)? Thanks very much. Cheers, Vidana C. Epa Biomolecular Research Institute, 343 Royal Parade, Parkville, Victoria 3052, Australia. e-mail: vepa@tigger.mel.dbe.csiro.au tel : (61) - 3 - 342 - 4300 fax : (61) - 3 - 342 - 4301 From tevelde@chem.vu.nl Thu Jul 22 10:35:04 1993 Message-Id: <9307220735.AA01422@gallium.chem.vu.nl> Date: Thu, 22 Jul 1993 09:35:04 +0100 To: CHEMISTRY@ccl.net From: tevelde@chem.vu.nl (Bert te Velde) Subject: NQS Jim Kong asked for job-scheduling on IBM RS6000 workstations. Contrary to what he states, NQS is public domain. It contains a few 'problems', so you need to do some work yourself to install it properly. Here follows a summary of our own installation, starting with the address where you can retrieve the package. wuarchive.wustl.edu: /pub/packages/nqs/unix -rw-r--r-- 1 nqs archive 1765113 May 14 12:35 monsanto-nqs-3.34.tar.Z STRIP = DEBUG = -O NQS_GROUP = nqs definitions of NQS_HOME etc. is wrong, should be NQS_MAN = /slocal/man NQS_SPOOL = /var/spool/nqs NQS_LIBEXE = /slocal/lib/nqs NQS_USREXE = /slocal/bin QMGR_HELPFILE = /slocal/lib/nqs/qmgr.hlp NQS_STAGE_LOC = /slocal/lib/nqs/stage NQS_NMAP = /slocal/etc/nmap changed NQS_HOME in make_include to NQS_LIBEXE (for nqs.config) removed lorder and tsort from make_include do not use automatically asigned mid's. removed check for NQS_HOME in buildenv() (lib/getfilnam.c). removed changedir(Nqs_root) in suspendallreq() (src/qsuspend.c). --------------------------------------------------------- Bert te Velde, e-mail: tevelde@chem.VU.NL Department of Theoretical Chemistry, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, Netherlands phone: +31-(0)20-548 2978, fax: +31-(0)20-646 1479 --------------------------------------------------------- From ZSYAMP01%EBCESCA1.BITNET@phem3.acs.ohio-state.edu Thu Jul 22 16:28:28 1993 Date: Thu, 22 Jul 1993 15:28:28 +0100 (CET) From: ZSYAMP01%EBCESCA1.BITNET@phem3.acs.ohio-state.edu Subject: Chem-X???? To: chemistry@ccl.net Message-Id: <01H0U6XCX57M8WWAF8@phem3.acs.ohio-state.edu> Dear netters, I found in an article from the C&EN magazine a reference about the product 'Chem-X' (from a company named 'Chemical Design'). I've been looking for more information about this product or the Company which distributes it, but it looks as if it never existed. Have any of you heard about it??? A. Martinez ------------------------------------------------------------------------ Alicia Martinez Supercomputation Center of Catalonia (CESCA) Phone: (34)(3) 4914014 Avda. Diagonal 645 Fax: (34)(3) 4904635 08028 Barcelona BITNET: ZSYAMP01@EBCESCA1 SPAIN Internet: zsyamp01@puigmal.cesca.es ------------------------------------------------------------------------ From davide@stinch6.csrsrc.mi.cnr.it Thu Jul 22 15:25:46 1993 Date: Thu, 22 Jul 93 22:25:46 -0700 From: davide@stinch6.csrsrc.mi.cnr.it Message-Id: <9307230525.AA02350@stinch6.csrsrc.mi.cnr.it> To: chemistry@ccl.net Subject: graphic package mongo? Hi, I am looking for some information about a graphic software called mongo. Do anyone know something about it? I have looked in archie with no result. thank you all Davide ================================================================= Davide M. Proserpio Istituto di Chimica Strutturistica Inorganica Universita di Milano, via Venezian 21, 20133 Milano, Italy phone : +39-2-70635120 fax : +39-2-70635288 e-mail: davide@stinch6.csrsrc.mi.cnr.it ================================================================= From ipcakc@vigyan.ernet.in Mon Jul 22 17:57:14 1993 To: CHEMISTRY@ccl.net Subject: gaussian92 Date: 22 Jul 93 22:57:14 EST (Thu) From: ipcakc@vigyan.iisc.ernet.in Message-Id: <9307222257.AA26143@vigyan.iisc.ernet.in> Does anybody know how to implement vax version gaussian92 in unix system ? D.sengupta IISc bangalore India. ipcakc@ipc.iisc.ernet.in From CLETNER@DESIRE.WRIGHT.EDU Thu Jul 22 16:58:55 1993 Date: Thu, 22 Jul 1993 21:58:55 -0500 (EST) From: CLETNER@DESIRE.WRIGHT.EDU Subject: Protein conformation calclulation To: chemistry@ccl.net Message-Id: <01H0UWJ5P3XK002MSA@DESIRE.WRIGHT.EDU> Hello all, In the next few weeks we will be starting a project to predict a structure for a protein that has not been crystalized. I'm interested in any information that might help in this endeavor. I am particularly interested in any references where this has been accomplished. Currently I have Sybyl up and running and would like to use this software to complete this project. Thanks in advance Chuck