From jle@world.std.com Thu Aug 19 19:28:42 1993 Received: from world.std.com for jle@world.std.com by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA20040; Thu, 19 Aug 1993 23:29:15 -0400 Received: by world.std.com (5.65c/Spike-2.0) id AA14275; Thu, 19 Aug 1993 23:28:42 -0400 Date: Thu, 19 Aug 1993 23:28:42 -0400 From: jle@world.std.com (Joe M Leonard) Message-Id: <199308200328.AA14275@world.std.com> To: chemistry@ccl.net Subject: SGI's new machines (and Roberto!) To follow up Mike Frisch's comments - Roberto Gomperts at SGI has been extremely helpful getting Spartan running in the parallel Challenge environment (50/100 and 75/150 MHz processors). Several customers have received the version of Spartan built on those machines, and it's chugging away. While I'm aware of Roberto's efforts with Gaussian and Spartan, I'm sure there's other codes he's working on as well. Several folks at SGI have helped out with other areas, but they're not directly involved in the Chemistry market... Sorta makes one miss the "old" days when many vendors had folks to help out developers (and customers doing development) :-) Thanks Roberto! Joe Leonard jle@world.std.com From rmair@stan.xx.swin.OZ.AU Sat Aug 21 09:58:47 1993 Received: from stan.xx.swin.oz.au for rmair@stan.xx.swin.OZ.AU by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA27859; Fri, 20 Aug 1993 09:58:30 -0400 Received: by stan.xx.swin.OZ.AU (5.59/1.34) id AA16482; Fri, 20 Aug 93 23:58:48 EST From: rmair@stan.xx.swin.OZ.AU (Ross Mair) Message-Id: <9308201358.AA16482@stan.xx.swin.OZ.AU> Subject: Re: Transfering 2D-NMR data Bruker-SGI-Felix To: bogdald@hubcap.clemson.edu (dariusz bogdal), chemistry@ccl.net Date: Fri, 20 Aug 1993 23:58:47 +1000 (EST) Cc: rmair@stan.xx.swin.OZ.AU (Ross Mair) In-Reply-To: from "dariusz bogdal" at Aug 19, 93 10:28:11 pm X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1120 Darek Bogdal wrote: > I am looking for a guru and couple his suggestions how to transfer > 2D-NMR data from Bruker AC300 machine to SGI, so that I could > obtain them in matrix form and run under Felix. Looks like my specialist area... :) You require a program called NMRNET that is available by anon-ftp. Put a version of it on your Aspect, and a version on PC. Link the Aspect and PC with a custom made cable, connected to a paralell I/O board in the PC. Then ftp the raw Bruker data files from the PC to the SGI. Convert to Felix format data, process in Felix. Easy... and cheap! I'll email you more specific info. Ross --------------------------------------------------------------------------- Ross Mair Email: rmair@stan.xx.swin.oz.au NMR Lab Snail: Mail 41, Swinburne University, Applied Chemistry Dept PO Box 218, Hawthorn, 3122. Swinburne University of Technology Fax: +61-3-8190834 Hawthorn, Victoria, Australia Voice: +61-3-8198843 --------------------------------------------------------------------------- From mberger@strider.esd.sgi.com Fri Aug 20 02:06:58 1993 Received: from sgi.sgi.com (SGI.COM) for mberger@strider.esd.sgi.com by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA29928; Fri, 20 Aug 1993 12:07:11 -0400 Received: from relay.sgi.com by sgi.sgi.com via SMTP (920330.SGI/910110.SGI) for chemistry@ccl.net id AA03685; Fri, 20 Aug 93 09:07:05 -0700 Received: from strider.esd.sgi.com by relay.sgi.com via SMTP (920330.SGI/920502.SGI) for @sgi.sgi.com:rbw@msc.edu id AA16811; Fri, 20 Aug 93 09:07:01 -0700 Received: by strider.esd.sgi.com (920330.SGI/911001.SGI) for relay.sgi.com!uunet.uu.net!m10!frisch id AA04719; Fri, 20 Aug 93 09:06:58 -0700 From: mberger@strider.esd.sgi.com (Mark Berger) Message-Id: <9308200906.ZM4717@strider.esd.sgi.com> Date: Fri, 20 Aug 1993 09:06:58 -0700 In-Reply-To: rbw@msc.edu (Richard Walsh) "Re: Gaussian 92 and the SGI Challenge" (Aug 19, 3:47pm) References: <9308192047.AA11982@uh.msc.edu> X-Mailer: Z-Mail-SGI (2.1.1 08dec92) To: rbw@msc.edu (Richard Walsh), chemistry@ccl.net, m10!frisch@uunet.uu.net Subject: Re: Gaussian 92 and the SGI Challenge Cc: mberger@esd.sgi.com On Aug 19, 3:47pm, Richard Walsh wrote: > Subject: Re: Gaussian 92 and the SGI Challenge > > > Just for the record, the current revision of Gaussian 92 (E.2) does run on > > the SGI challenge machines. People with early revisions of G92 may need get > > a new makefile or an update to the current revision (E.2). > > > > Mike Frisch > > Do you mean "Challenge", "Power Challenge (TFP chip)", or both? I had not > heard that there were "Power Challenge" boxes available to regular type > customers at this moment. Of course that does not preclude the possibility > that G92 runs on them ... just checking. > The Challenge machines are out and shipping NOW. The Power Challenge machines based on the TFP chip will be out the first calendar quarter in 1994. The chips are sampling now. We at SGI are actively working on parallelizing chemistry codes on the Challenge right now and are planning on doing the same for the Power Challenge machines prior to their shipment. For details on what codes have been parallelized for the Challenge machines (and for what others are planned or to submit your favorites for our planning purposes) please contact: Mark Berger Chemistry Market Manager Silicon Graphics, Inc. 415-390-1772 41`5-390-6058 fax Thanks, Mark > Thanks, > > Richard Walsh > Minnesota Supercomputer Center > > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator > OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net > CHEMISTRY-SEARCH@ccl.net --- search the archives, read help.search file first > --- > > > >-- End of excerpt from Richard Walsh From CUNDARIT@MSUVX1.MEMST.EDU Tue Aug 20 05:20:29 1993 Received: from msuvx1.memst.edu (memstvx1.memst.edu) for CUNDARIT@MSUVX1.MEMST.EDU by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA00215; Fri, 20 Aug 1993 12:17:18 -0400 Received: from MSUVX1.MEMST.EDU by MSUVX1.MEMST.EDU (PMDF #3869 ) id <01H1YSW8CBSW9EE06J@MSUVX1.MEMST.EDU>; Fri, 20 Aug 1993 11:20:29 CST Date: 20 Aug 1993 11:20:29 -0600 (CST) From: CUNDARIT@memstvx1.memst.edu Subject: electric fields effects on reaction surfaces To: chemistry@ccl.net Message-Id: <01H1YSW8CLG29EE06J@MSUVX1.MEMST.EDU> X-Vms-To: IN%"chemistry@ccl.net" Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Transfer-Encoding: 7BIT Fellow Net-minders, We are currently carrying out a research project to look at the effect of electric fields on transition metal and lanthanide catalyzed reactions. I saw some months ago a paper (I believe, in Chem Phys or Chem Phys Letters) on the effect of electric fields on the SN2 reaction. I was wondering if anyone out there in net-land had done any work on the effect of electric fields on reaction surfaces, and had some pertinent refs or hints. Tom Cundari Assistant Professor Memphis State University Memphis, TN 38152 phone: 901-678-2629 fax: 901-678-3447 From jan@si.fi.ameslab.gov Fri Aug 20 08:13:02 1993 Received: from si.fi.ameslab.gov for jan@si.fi.ameslab.gov by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA01900; Fri, 20 Aug 1993 14:11:48 -0400 Received: by si.fi.ameslab.gov (AIX 3.2/UCB 5.64/4.03) id AA47971; Fri, 20 Aug 1993 13:13:03 -0500 From: jan@si.fi.ameslab.gov (Jan Jensen) Message-Id: <9308201813.AA47971@si.fi.ameslab.gov> Subject: Torque on multipoles To: chemistry@ccl.net Date: Fri, 20 Aug 93 13:13:02 CDT X-Mailer: ELM [version 2.4beta PL7] Content-Type: text Content-Length: 293 Dear netters, I am looking for formulas that describe the torque induced on a multipole, specifically quadrupole and octupole, by a uniform electric field. Any tips will be appreciated. Jan H. Jensen Department of Chemistry Iowa State University jan@si.fi.ameslab.gov From jan@si.fi.ameslab.gov Fri Aug 20 12:03:32 1993 Received: from si.fi.ameslab.gov for jan@si.fi.ameslab.gov by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA05299; Fri, 20 Aug 1993 18:02:18 -0400 Received: by si.fi.ameslab.gov (AIX 3.2/UCB 5.64/4.03) id AA28672; Fri, 20 Aug 1993 17:03:33 -0500 From: jan@si.fi.ameslab.gov (Jan Jensen) Message-Id: <9308202203.AA28672@si.fi.ameslab.gov> Subject: Correction To: chemistry@ccl.net Date: Fri, 20 Aug 93 17:03:32 CDT X-Mailer: ELM [version 2.4beta PL7] Content-Type: text Content-Length: 275 Dear netters, My last note contained an error: I'm interested in the torque induced by a non-uniform field. As some people already have pointed out, a uniform field does not exert a torque on quadrupoles and higher multipoles Sorry about the mistake! Jan H. Jensen