From pollanen@csc.fi Tue Nov 9 02:48:32 1993 Received: from csc.fi for pollanen@csc.fi by www.ccl.net (8.6.1/930601.1506) id CAA27642; Tue, 9 Nov 1993 02:20:23 -0500 Received: by csc.fi id AA29343 (5.65c8+/IDA-1.4.4 for Chemistry ); Tue, 9 Nov 1993 09:20:22 +0200 Date: Tue, 9 Nov 1993 09:18:17 +0200 (EET) From: Raimo Pollanen Subject: Is there available enzyme kinetics programs (ab initio)? To: Chemistry Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello everybody! I am looking after PC based (MSDOS) enzyme kinetics programs If someone knows where to ask after them please response to Pollanen@csc.fi Yours Raimo From moshe_o@vnet.IBM.COM Tue Nov 9 03:48:37 1993 Received: from vnet.IBM.COM for moshe_o@vnet.IBM.COM by www.ccl.net (8.6.1/930601.1506) id DAA27938; Tue, 9 Nov 1993 03:36:55 -0500 Message-Id: <199311090836.DAA27938@www.ccl.net> Received: from HAIFASC3 by vnet.IBM.COM (IBM VM SMTP V2R2) with BSMTP id 5823; Tue, 09 Nov 93 03:36:41 EST Date: Tue, 9 Nov 93 10:36:52 IDT From: "Moshe Olshansky" To: chemistry@ccl.net, youkha@biosym.com Subject: quadruple precision An xlf compiler (version 2.3) on IBM RS/6000 workstation supports REAL*16 format, Moreover, if you compile your old double precision program with -qautodbl=dblpad option, it is automatically converted to R*16 program. This extended precision (real*16) implementation does not confirm to IEEE standard, but nobody should worry about this. Let me know if you need more information about the way R*16 numbers are represented. Moshe Olshansky. P.S. does anybody know how I can get the Turbomole package (from whom to order, prices, term, etc.)? From AUBTHF01@DUCVAX.AUBURN.EDU Tue Nov 9 04:48:36 1993 Received: from DUCVAX.AUBURN.EDU for AUBTHF01@DUCVAX.AUBURN.EDU by www.ccl.net (8.6.1/930601.1506) id DAA28032; Tue, 9 Nov 1993 03:56:15 -0500 From: Received: from DUCVAX.AUBURN.EDU by DUCVAX.AUBURN.EDU (PMDF #12431) id <01H538JUARQO000ON7@DUCVAX.AUBURN.EDU>; Mon, 8 Nov 1993 22:51 CST Date: Mon, 8 Nov 1993 22:51 CST Subject: d orbitals To: CHEMISTRY@ccl.net Message-id: <01H538JUARQO000ON7@DUCVAX.AUBURN.EDU> X-VMS-To: IN%"CHEMISTRY@ccl.net" Dear sirs: I am doing Ni calculatios using gamess. Gamess use 6d orbitals but I will like to use 5d orbitals. Can anyone tell me what is the command since I can't find in manul. Thanks in advance. T. H. Fang From georgia@Huckel.chem.uga.edu Tue Nov 9 10:48:47 1993 Received: from Huckel.chem.uga.edu for georgia@Huckel.chem.uga.edu by www.ccl.net (8.6.1/930601.1506) id KAA00438; Tue, 9 Nov 1993 10:28:13 -0500 Received: by Huckel.chem.uga.edu (920110.SGI/901025.SGI.UNSUPPORTED.PROTOTYPE) (for chemistry@ccl.net) id AA22124; Tue, 9 Nov 93 10:28:11 -0500 From: georgia@Huckel.chem.uga.edu (Georgia McGaughey) Message-Id: <9311091528.AA22124@Huckel.chem.uga.edu> Subject: Gaussian/DEC To: chemistry@ccl.net Date: Tue, 9 Nov 93 10:28:10 EST X-Mailer: ELM [version 2.3 PL11] To the Net- We have had the DEC Version of Gaussian 90 for sometime now and have been running it on a DECStation 5000/200. This machine has 90 MB of accessible memory, but for some reason the Gaussian code is only able to access 8 MB of this memory. This, of course, results in much slower jobs and, in the case of large jobs, they cannot even be run. Is someone aware of this problem? If so, is there a fix and how can we implement this fix? Happy Computing, GA & Ren -- Computational Center for Molecular | TEL: (706) 542-4205 Structure and Design | FAX: (706) 542-9454 Department of Chemistry | E-MAIL: University of Georgia, Athens, GA 30602 | georgia@Huckel.chem.uga.edu From h.rzepa@ic.ac.uk Tue Nov 9 11:48:56 1993 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.1/930601.1506) id LAA01089; Tue, 9 Nov 1993 11:28:12 -0500 Received: from sg1.cc.ic.ac.uk by punch.ic.ac.uk with SMTP (PP) id <28357-0@punch.ic.ac.uk>; Tue, 9 Nov 1993 16:25:19 +0000 Received: from macb.ch by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA06784; Tue, 9 Nov 93 16:26:50 GMT Message-Id: <9311091626.AA06784@cscmgb.cc.ic.ac.uk> X-Sender: rzepa@sg1.cc.ic.ac.uk Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 9 Nov 1993 16:27:52 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: QT player for Windows 3.1 and IRIX 5.1 A Windows QT player (inc sound) was published recently with a gopher client known as bcgopher. We have set a link to this QT player in our own gopher argon-fddi.ch.ic.ac.uk in directory Window 3.1 Viewers. This plays Apple QT movies just fine. For SGI machines, I understand that The Movie Tools package in IRIX 5.1 will be able to play Quicktime movies, but is not yet released. Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 1.4, Tel:+44 71 225 8339, Fax:+44 71 589 3869. From proctor!mvl.pg.com!LAIDIG_WD@ms.uky.edu Tue Nov 9 18:48:43 1993 Received: from mozart.ms.uky.edu for proctor!mvl.pg.com!LAIDIG_WD@ms.uky.edu by www.ccl.net (8.6.1/930601.1506) id SAA05402; Tue, 9 Nov 1993 18:12:26 -0500 From: Received: from s.ms.uky.edu by mozart.ms.uky.edu id ab22791; 9 Nov 93 17:43 EST Received: by mvl.pg.com (UUPC/extended 1.11q); Tue, 09 Nov 1993 17:38:49 est Sender: Postmaster Message-ID: <2ce01bf9.proctor@mvl.pg.com> Date: 9 Nov 93 16:51:00 EDT To: youkha@biosym.com, chemistry@ccl.net Subject: Multiprecision arithmetic A question recently came up about quad. precision compilers. I came upon a machine independent way to perform quad. and higher precision. David Bailey of Nasa Ames has written a really nice multiprecision arithmetic library in fortran. More importantly, he has also written a fortran program translator that will convert your program to use any desired precision via these library functions. The only modifications necessary are the addition of a few comment cards. From personal experience the system is easy to use and portable. I converted a pade approximant code that needed quad. precision to run on SGI workstations in about 1/2 hour. You can get an index of the programs, documentation, etc. by sending a request to Dr. Bailey's machine. E-mail a message containing "send index" at the start of a line to: mp-reqst@wilbur.nas.nasa.gov The programs, etc. are delivered via the same "send" mechanism. If you have problems using the multiprecision arithmetic system, David Bailey's e-mail address is dbailey@nas.nasa.gov.