From leclerf@MEDCN.UMontreal.CA Fri Aug 23 08:19:24 1996 Received: from condor.CC.UMontreal.CA for leclerf@MEDCN.UMontreal.CA by www.ccl.net (8.7.5/950822.1) id IAA08827; Fri, 23 Aug 1996 08:15:25 -0400 (EDT) Received: from meds1.MEDCN.UMontreal.CA (meds1.MEDCN.UMontreal.CA [132.204.11.103]) by condor.CC.UMontreal.CA with ESMTP id MAA01203 (8.6.11/IDA-1.6 for ); Fri, 23 Aug 1996 12:13:38 GMT Received: from med07.MEDCN.UMontreal.CA by meds1.MEDCN.UMontreal.CA (950215.SGI.8.6.10/5.17) id IAA12496; Fri, 23 Aug 1996 08:16:17 -0400 Received: by med07.MEDCN.UMontreal.CA (950215.SGI.8.6.10/5.17) id IAA06910; Fri, 23 Aug 1996 08:16:16 -0400 Date: Fri, 23 Aug 1996 08:16:16 -0400 From: leclerf@MEDCN.UMontreal.CA (Leclerc Fabrice) Message-Id: <9608230816.ZM6906@med07.MEDCN.UMontreal.CA> X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@www.ccl.net Subject: anticancer drug Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="PART-BOUNDARY=.19608230816.ZM6906.MEDCN.UMontreal.CA" --PART-BOUNDARY=.19608230816.ZM6906.MEDCN.UMontreal.CA Content-Description: Text Content-Type: text/plain ; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable X-Zm-Decoding-Hint: mimencode -q -u Hello, I'm looking some information about this anticancer drug which the discove= ry was announced a few weeks ago in the media stemming from a research project o= f the army on the protection of the human body from the radiations. Any information is wellcome. Thanks. -- = \ /\ \/ \______________________________________ /\ = A--T Fabrice Leclerc = (----) D=E9partement de Biochimie G--C Universit=E9 de Montr=E9al = \/ C.P. 6128, succ. Centre-Ville = /\ Montr=E9al, Qu=E9bec H3C 3J7 = T--A Canada (----) t=E9l. +1 (514)343-6111 poste 5354 C--G fax. +1 (514)343-2177 \/ leclerf@MEDCN.UMontreal.CA /\ _____________________________________ / \ / \/ --PART-BOUNDARY=.19608230816.ZM6906.MEDCN.UMontreal.CA-- From 94970459@tolka.dcu.ie Fri Aug 23 13:19:27 1996 Received: from tolka.dcu.ie for 94970459@tolka.dcu.ie by www.ccl.net (8.7.5/950822.1) id NAA10160; Fri, 23 Aug 1996 13:06:21 -0400 (EDT) Received: by tolka.dcu.ie; (5.65v3.2/1.1.8.2/14Feb96-0535PM) id AA27205; Fri, 23 Aug 1996 18:05:51 +0100 Date: Fri, 23 Aug 1996 18:05:51 +0100 (BST) From: patrick kane <94970459@tolka.dcu.ie> To: CCL Every , HChem User , HChem Supp Subject: Geometry Optimisations with Scripts in HyperChem Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I am a HyperChem user. When I wish to run molecular mechanics geometry optimisations (using MM+) with scripts I find that the termination conditions (the RMS gradient and the max number of cycles) and the screen refresh period do not change when the script is run. Instead, I need to carry out a 'manual' geometry optimization on some molecule (not necesarily one of those molecules referred to in the script) with the required settings, stop the optimisation after a few seconds and then run the script. This is very tedious and I would be very grateful if anyone could provide a solution. If it helps, the offending script commands are typically: optim-max-cycles 4000 optim-convergence 0.01 optim-algorithm newtonraphson (THIS LINE DOES NOT CAUSE ME A PROBLEM) screen-refresh-period 200 Regards, Paddy. Paddy Kane School of Chemical Sciences Dublin City University Ireland 94970459@tolka.dcu.ie --------------------------------------------- --------------------------------------------- From rhk2@po.cwru.edu Fri Aug 23 15:19:26 1996 Received: from celeste.INS.CWRU.Edu for rhk2@po.cwru.edu by www.ccl.net (8.7.5/950822.1) id OAA10476; Fri, 23 Aug 1996 14:20:36 -0400 (EDT) Received: from cwgk4 (cwgk4.CHEM.CWRU.Edu [129.22.200.78]) by celeste.INS.CWRU.Edu with SMTP (8.6.13+cwru/CWRU-2.4) id OAA01604; Fri, 23 Aug 1996 14:20:38 -0400 (from rhk2@po.cwru.edu for ) Sender: kim@celeste.INS.CWRU.Edu Message-ID: <321E206B.41C6@po.cwru.edu> Date: Fri, 23 Aug 1996 17:19:39 -0400 From: Richard Kim Organization: CWRU X-Mailer: Mozilla 3.0 (X11; I; IRIX 5.2 IP12) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Help!!!!! Gaussian Input File Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Can somebody tell me where I can get a nice shareware program to prepare a gaussian input file from a pdb or mopac or hyperchem file. Thanks in advance. Rich Kim & Meihua Tu From steen@kiku.dk Fri Aug 23 16:19:29 1996 Received: from carbon.kiku.dk for steen@kiku.dk by www.ccl.net (8.7.5/950822.1) id PAA10773; Fri, 23 Aug 1996 15:49:22 -0400 (EDT) Received: by carbon.kiku.dk (smail3.1.29.1) id m0uu2EJ-000pAcC; Fri, 23 Aug 96 21:49 METDST Message-Id: From: Steen Hammerum Subject: Summary: Speed of new HP and SGI workstations To: chemistry@www.ccl.net Date: Fri, 23 Aug 1996 21:49:19 +0200 (METDST) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Summary: Speed of new HP and SGI workstations I recently asked this group for advice with regard to the performance of new HP and SGI workstations running the Gaussian programs ------------------------------------------------------------------------ Does anyone have or know of benchmarks for Gaussian 94 or related programs running on the new SGI and HP chips (R10000 and PA8000), or other information to assist us before we decide on new machinery? We are currently considering SGI Power Indigo 2 and HP C160 workstations that will be used predominantly for Gaussian calculations, but we are not sure how well the SPECint95 and SPECfp95 numbers allow us to assess the relative performance. ------------------------------------------------------------------------- There weren't very many answers, and in particular, no-one came forward with results obtained with the new HP PA8000 machines. --- Roberto Gomperts (roberto@boston.sgi.com) provided the following comparison of the SGI R8000 and R10000 chips when running test178 from the Gaussian 94 test suite (a single point, direct scf calculation with 300 basis functions), using Gaussian 94, rev. D3. Machine Chip/Frequency Sec. Cache Time(min.) Power Indigo2 r8k/75 MHz 2 MB 8.04 Power Challenge r8k/90 MHz 4 MB 6.50 Power Indigo2 r10k/195 MHz 1 MB 7.30 Power Challenge r10k/195 MHz 1 MB 7.08 Power Challenge r10k/195 MHz 2 MB 5.95 The Power Challenge runs are done on 1 processor. These are all CPU times. The Wall clock times are very similar to these (less than 20 sec. difference) --- John Brodholt (j.brodholt@ucl.ac.uk) pointed me to http://gserv1.dl.ac.uk/TCSC/disco/TechPapers/bench/bench.html This site provides a detailed, critical and very useful comparison of the performance of a wide variety of newer workstations; unfortunately, no results obtained with HP PA8000 machines are included (html version not yet available, but a postscript version can be downloaded). The comparison is based on timing data obtained with GAMESS-UK (rather than Gaussian). The results illustrate that the relative performance varies quite a bit with the type of calculation undertaken. --- Eric Billings (billings@helix.nih.gov) pointed me to http://www.ki.si/parallel/summary.html The information was designed to compare parallel architectures, but the single CPU column provides useful information. --- Finally, Glenn McEnroe (gmcenroe@crl.com) suggested that I looked elsewhere: "Regarding your question about SGI vs HP you should check out the latest issue of Journal of Computational Chem V17 No. 11 1385-86 entitled Viability of Molecular Modeling with Pentium based PCs. This article does not compare these new chips for SGI and HP but it appears that you may be better off running your application on a pentium based machine if Gaussian 94 is available for this platform." --- Many thanks to everyone who answered. Steen -- Steen Hammerum steen@kiku.dk Department of Chemistry (+45) 35 32 02 08 University of Copenhagen, Denmark fax: (+45) 35 32 02 12 From chpajt@bath.ac.uk Fri Aug 23 17:19:29 1996 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.7.5/950822.1) id QAA10894; Fri, 23 Aug 1996 16:22:09 -0400 (EDT) Received: from bath.ac.uk (actually host midge.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Fri, 23 Aug 1996 21:22:02 +0100 Date: Fri, 23 Aug 1996 21:21:59 +0100 (BST) From: A J Turner To: Richard Kim cc: chemistry@www.ccl.net Subject: Re: CCL:G:Help!!!!! Gaussian Input File In-Reply-To: <321E206B.41C6@po.cwru.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! Xmol - I cannot remeber where is is right now - but I guess that if you don't have ten thousand other people saying where it is - you'll find it using netsearch. Cheers Alex ------------------------------------------------------------------- |Alexander J Turner |A.J.Turner@bath.ac.uk | |Post Graduate |http://www.bath.ac.uk/~chpajt/home.html| |School of Chemistry |+144 1225 8262826 ext 5137 | |University of Bath | | |Bath, Avon, U.K. |Field: QM/MM modeling | -------------------------------------------------------------------