From ernst@bkfug.kfunigraz.ac.at Wed Aug 17 07:38:44 1994 Received: from bkfug.kfunigraz.ac.at for ernst@bkfug.kfunigraz.ac.at by www.ccl.net (8.6.9/930601.1506) id GAA06479; Wed, 17 Aug 1994 06:50:15 -0400 Received: by bkfug.kfunigraz.ac.at (MX V4.0-1 AXP) id 29; Wed, 17 Aug 1994 12:50:30 --0100 Date: Wed, 17 Aug 1994 12:50:29 --0100 From: "nobody@nowhere" To: chemistry@ccl.net Message-ID: <00983157.064E63B3.29@bkfug.kfunigraz.ac.at> Subject: wanted: review article comput. chem. Hi all, I would be interested in recent review literature in computational chemistry, which is fairly general in scope (which methods are used to calculate which quantity, this sort of thing), perhaps also things of a comparative nature (the best we can do for small/large/very large systems). The focus is on methods and their range of applicability, not as much on differences among implementations and varieties of any given method. As my understanding of 'method' and 'implementation' is not likely to be uniquely defined, here are some examples: examples for methods: DFT, SCF, IGLO, etc... examples for varieties: pure DFT, hybrid DFT examples for implementations: direct vs. conventional SCF (I know, I know - this is NOT unique - is G2 a method or a variety of a family of methods?) To make the confusion complete: I am interested in questions such as "Is DFT a method which can be used if I'm interested in enthalpies of formation (of small/large) systems"; I am not interested in questions such as "can I do MP2 frequencies for a 20-atom system using a direct algorithm on a workstation". I will be glad to summarize to the list, and if this wasn't a very good way to put my question, I will be glad to be told why. Thanks, Margot From mckelvey@Kodak.COM Wed Aug 17 08:38:40 1994 Received: from Kodak.COM for mckelvey@Kodak.COM by www.ccl.net (8.6.9/930601.1506) id IAA07518; Wed, 17 Aug 1994 08:30:35 -0400 From: Received: from NTPROF.DECnet MAIL11D_V3 by Kodak.COM (5.61+/2.1-Eastman Kodak) id AA08936; Wed, 17 Aug 94 08:29:49 -0400 Date: Wed, 17 Aug 94 08:29:36 -0400 Reply-To: mckelvey@Kodak.COM Message-Id: <9408171229.AA08936@Kodak.COM> To: osc@Kodak.COM Subject: PC vs RISC Recent comments prompt this...Check DR. DOBBS this year for article on PENTIUM and MATRIX MATH. The major contribution to the differences comes from compilers.When the PENTIUM was given the same instructions in assembler that the SGI compiler generated the PENTIUM was FASTER!...with a lot of "all else being the same" John McKelvey Eastman Kodak From berry@ccl.net Wed Aug 17 09:30:00 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA09208; Wed, 17 Aug 1994 09:29:59 -0400 From: "Robby A. Berry" Message-Id: <199408171329.JAA09208@www.ccl.net> Subject: This is a test To: ccl@ccl.net (Computational Chemistry) Date: Wed, 17 Aug 1994 09:29:58 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 374 Status: RO If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry P.S. This message is repeated in order to test some of the length-checking features. If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry P.S. This message is repeated in order to test some of the length-checking features. If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry P.S. This message is repeated in order to test some of the length-checking features. If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry P.S. This message is repeated in order to test some of the length-checking features. If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry P.S. This message is repeated in order to test some of the length-checking features. If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry P.S. This message is repeated in order to test some of the length-checking features. If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry P.S. This message is repeated in order to test some of the length-checking features. If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry P.S. This message is repeated in order to test some of the length-checking features. If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry P.S. This message is repeated in order to test some of the length-checking features. If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry P.S. This message is repeated in order to test some of the length-checking features. -- berry@ccl.net Resume, PGP public key available via finger. Disclaimer: I speak for nobody but myself. From berry@ccl.net Wed Aug 17 09:30:00 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA09208; Wed, 17 Aug 1994 09:29:59 -0400 From: "Robby A. Berry" Message-Id: <199408171329.JAA09208@www.ccl.net> Subject: This is a test To: ccl@ccl.net (Computational Chemistry) Date: Wed, 17 Aug 1994 09:29:58 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 374 Status: RO If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry -- berry@ccl.net Resume, PGP public key available via finger. Disclaimer: I speak for nobody but myself. From berry@ccl.net Wed Aug 17 09:30:00 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA09208; Wed, 17 Aug 1994 09:29:59 -0400 From: "Robby A. Berry" Message-Id: <199408171329.JAA09208@www.ccl.net> Subject: This is a test To: ccl@ccl.net (Computational Chemistry) Date: Wed, 17 Aug 1994 09:29:58 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 374 Status: RO If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry -- berry@ccl.net Resume, PGP public key available via finger. Disclaimer: I speak for nobody but myself. From berry@ccl.net Wed Aug 17 09:30:00 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA09208; Wed, 17 Aug 1994 09:29:59 -0400 From: "Robby A. Berry" Message-Id: <199408171329.JAA09208@www.ccl.net> Subject: This is a test To: ccl@ccl.net (Computational Chemistry) Date: Wed, 17 Aug 1994 09:29:58 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 374 Status: RO If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry -- berry@ccl.net Resume, PGP public key available via finger. Disclaimer: I speak for nobody but myself. From berry@ccl.net Wed Aug 17 09:30:00 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA09208; Wed, 17 Aug 1994 09:29:59 -0400 From: "Robby A. Berry" Message-Id: <199408171329.JAA09208@www.ccl.net> Subject: This is a test To: ccl@ccl.net (Computational Chemistry) Date: Wed, 17 Aug 1994 09:29:58 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 374 Status: RO If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry -- berry@ccl.net Resume, PGP public key available via finger. Disclaimer: I speak for nobody but myself. From berry@ccl.net Wed Aug 17 09:30:00 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA09208; Wed, 17 Aug 1994 09:29:59 -0400 From: "Robby A. Berry" Message-Id: <199408171329.JAA09208@www.ccl.net> Subject: This is a test To: ccl@ccl.net (Computational Chemistry) Date: Wed, 17 Aug 1994 09:29:58 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 374 Status: RO If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry -- berry@ccl.net Resume, PGP public key available via finger. Disclaimer: I speak for nobody but myself. From berry@ccl.net Wed Aug 17 09:30:00 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA09208; Wed, 17 Aug 1994 09:29:59 -0400 From: "Robby A. Berry" Message-Id: <199408171329.JAA09208@www.ccl.net> Subject: This is a test To: ccl@ccl.net (Computational Chemistry) Date: Wed, 17 Aug 1994 09:29:58 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 374 Status: RO If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry -- berry@ccl.net Resume, PGP public key available via finger. Disclaimer: I speak for nobody but myself. From brock@chemie.uni-hamburg.de Wed Aug 17 09:49:21 1994 Received: from deneb.dfn.de for brock@chemie.uni-hamburg.de by www.ccl.net (8.6.9/930601.1506) id JAA09406; Wed, 17 Aug 1994 09:35:29 -0400 Received: from fbihh.informatik.uni-hamburg.de by deneb.dfn.de (4.1/SMI-4.2) id AA15321; Wed, 17 Aug 94 15:34:31 +0200 Received: from pcaix1.chemie.uni-hamburg.de by fbihh.informatik.uni-hamburg.de (5.65+/FBIHH-1.32) with SMTP; id AA06314; Wed, 17 Aug 94 15:34:53 +0200 Received: by pcaix1.chemie.uni-hamburg.de (AIX 3.2/UCB 5.64/4.50) id AA05027; Wed, 17 Aug 1994 15:18:18 +0200 From: brock@chemie.uni-hamburg.de (Mathias Brock) Message-Id: <9408171318.AA05027@pcaix1.chemie.uni-hamburg.de> Subject: EISPACK on RS6000 (xlf) failure To: chemistry@ccl.net Date: Wed, 17 Aug 1994 15:18:17 +0100 (DFT) Cc: brock@chemie.uni-hamburg.de (Mathias Brock) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 508 Dear netters, the implementation of EISPACk on RS6000 under xlf. Calculation of 3x3-symmetric matrix from example (Ref.: Lecture notes in Computer Science 6,1974,100) caused wrong eigenvalue and -vectors, although no error in compilation occured. This calculation simply follows the standard route. Is anybody out there with experience on EISPACK ? I would be grateful for suggestions on accuracy and reliability for several matrix-eigenvalue problem solution. Mathias Brock brock@chemie.uni-hamburg.de From berry@ccl.net Wed Aug 17 09:30:00 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA09208; Wed, 17 Aug 1994 09:29:59 -0400 From: "Robby A. Berry" Message-Id: <199408171329.JAA09208@www.ccl.net> Subject: This is a test To: ccl@ccl.net (Computational Chemistry) Date: Wed, 17 Aug 1994 09:29:58 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 374 Status: RO If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry -- berry@ccl.net Resume, PGP public key available via finger. Disclaimer: I speak for nobody but myself. From berry@ccl.net Wed Aug 17 09:30:00 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA09208; Wed, 17 Aug 1994 09:29:59 -0400 From: "Robby A. Berry" Message-Id: <199408171329.JAA09208@www.ccl.net> Subject: This is a test To: ccl@ccl.net (Computational Chemistry) Date: Wed, 17 Aug 1994 09:29:58 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 374 Status: RO If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry -- berry@ccl.net Resume, PGP public key available via finger. Disclaimer: I speak for nobody but myself. From berry@ccl.net Wed Aug 17 09:30:00 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA09208; Wed, 17 Aug 1994 09:29:59 -0400 From: "Robby A. Berry" Message-Id: <199408171329.JAA09208@www.ccl.net> Subject: This is a test To: ccl@ccl.net (Computational Chemistry) Date: Wed, 17 Aug 1994 09:29:58 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 374 Status: RO If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry -- berry@ccl.net Resume, PGP public key available via finger. Disclaimer: I speak for nobody but myself. From berry@ccl.net Wed Aug 17 09:30:00 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA09208; Wed, 17 Aug 1994 09:29:59 -0400 From: "Robby A. Berry" Message-Id: <199408171329.JAA09208@www.ccl.net> Subject: This is a test To: ccl@ccl.net (Computational Chemistry) Date: Wed, 17 Aug 1994 09:29:58 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 374 Status: RO If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry -- berry@ccl.net Resume, PGP public key available via finger. Disclaimer: I speak for nobody but myself. From berry@ccl.net Wed Aug 17 09:30:00 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA09208; Wed, 17 Aug 1994 09:29:59 -0400 From: "Robby A. Berry" Message-Id: <199408171329.JAA09208@www.ccl.net> Subject: This is a test To: ccl@ccl.net (Computational Chemistry) Date: Wed, 17 Aug 1994 09:29:58 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 374 Status: RO If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry -- berry@ccl.net Resume, PGP public key available via finger. Disclaimer: I speak for nobody but myself. From berry@ccl.net Wed Aug 17 09:30:00 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA09208; Wed, 17 Aug 1994 09:29:59 -0400 From: "Robby A. Berry" Message-Id: <199408171329.JAA09208@www.ccl.net> Subject: This is a test To: ccl@ccl.net (Computational Chemistry) Date: Wed, 17 Aug 1994 09:29:58 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 374 Status: RO If you are not Jan Labanowski or Rob Berry, you should not be able to see this.If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Sincerely, Rob Berry -- berry@ccl.net Resume, PGP public key available via finger. Disclaimer: I speak for nobody but myself. From jkl@ccl.net Wed Nov 3 23:36:01 1993 Received: from krakow.ccl.net for jkl@ccl.net by www.ccl.net (8.6.1/930601.1506) id XAA23308; Wed, 3 Nov 1993 23:36:00 -0500 From: Jan Labanowski Received: from localhost for jkl@ccl.net by krakow.ccl.net (8.6.1/920428.1525) id XAA05873; Wed, 3 Nov 1993 23:35:59 -0500 Date: Wed, 3 Nov 1993 23:35:59 -0500 Message-Id: <199311040435.XAA05873@krakow.ccl.net> To: tchemistry@ccl.net Subject: tchem test-- ignore Status: R If you are not Jan Labanowski or Rob Berry, you should not be able to see this. If you can, it means something has gone seriously wrong. Please notify berry@ccl.net (Rob Berry). Please do *not* send email to Jan. Thank you, and my apologies. Rob Berry this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test this is a test From BIENSTOCK@NIEHS.NIH.GOV Wed Aug 17 11:38:44 1994 Received: from NIEHS.NIH.GOV for BIENSTOCK@NIEHS.NIH.GOV by www.ccl.net (8.6.9/930601.1506) id LAA12240; Wed, 17 Aug 1994 11:21:21 -0400 Received: from NIEHS.NIH.GOV by NIEHS.NIH.GOV (PMDF V4.2-13 #3461) id <01HG0IMACQVK99E7RK@NIEHS.NIH.GOV>; Wed, 17 Aug 1994 11:23:31 EST Date: Wed, 17 Aug 1994 11:23:31 -0500 (EST) From: Rachelle Bienstock Subject: Price quotation for PDB on CD ROM.. To: chemistry@ccl.net Message-id: <01HG0IMAE33M99E7RK@NIEHS.NIH.GOV> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi- Does anyone out there know how much it costs to obtain the PDB distribution on CD ROM and how this service works? Is it a subscription service where one pays a set fee and receives updates, or is it a one time fee where one must pay for additional updates? Also does anyone have a contact person? I have called 516-282-3629 which was the number I was given and left a message but I don't know if this was the correct number to call for this kind of information... Rachelle From hurst@hyper.hyper.com Wed Aug 17 12:38:55 1994 Received: from seraph.uunet.ca for hurst@hyper.hyper.com by www.ccl.net (8.6.9/930601.1506) id MAA14031; Wed, 17 Aug 1994 12:30:43 -0400 Received: from hyper by mail.uunet.ca with UUCP id <86978-3>; Wed, 17 Aug 1994 12:30:53 -0400 Received: by hyper.hyper.com.hyper.com (931110.SGI/890607.SGI) (for ccl.net!chemistry) id AA07059; Wed, 17 Aug 94 12:41:25 -0400 Date: Wed, 17 Aug 1994 12:41:25 -0400 From: hurst@hyper.hyper.com (Graham Hurst) Message-Id: <9408171641.AA07059@hyper.hyper.com.hyper.com> To: Charlie Simpson , chemistry@ccl.net Subject: Re: CCL:PC vs. RISC timings One certainly had to reply quickly to get included in the summary! A similar question came up about a month ago, and I replied with: > Here are some timings for HyperChem, written in C, for comparison. > > MNDO energy and gradient for C60, converged to 1e-2, without DIIS: > > Computer Time (s) Rel. speed > 486DX 50 MHz 375 1 > Pentium 90 MHz 87.6 4.28 > SGI Indy 100 Mhz 77.8 4.82 > IBM RS/6000-250 66 MHz 51.8 7.24 > DEC 3000 200 MHz (I think) 42.4 8.84 > > The first two numbers are for full HyperChem (user interface and > calculation module) running on the same processor under Windows 3.11. > The last three are for the computation module running on the unix > computer with the HyperChem user interface running on a 486. All > times are wall clock times for start to finish observed on the PC. The Indy uses an R4000 chip, the IBM 250 uses a PowerPC 601 chip and the DEC uses an Alpha chip. As John McKelvey points out, the compiler can make a huge difference in approaching "peak" chip speed, and in many cases the speed of RISC computers is due to close interaction between chip and compiler designers. Of course such cooperation need not be exclusive to RISC... If the orignal poster was looking for a machine strictly for running modelling or his own floating-point intensive code, then RISC would be preferable. If, as I inferred from the original post, he was looking for a *personal* computer, then I would choose a Pentium. It's no slouch for speed (even for floating point) and the wealth of software available far surpasses any RISC. 90 MHz Pentium PCs are increasingly affordable too - they are now around $3000. Of course most RISC's can run most PC software via emulation (with the usual notable exception of code requiring 386s or better), but there is (so far) a huge performance hit with emulation. RISC machines like the above are slower than the 486DX50 when running PC software under emulation (see the May 26 PC Magazine for benchmarks). A future PowerPC is supposed to have hardware Intel emulation, and some PC apps recompiled for RISCs are in the pipeline, but the Pentium and its successors are by no means doomed... Cheers, Graham ------------ Graham Hurst (hurst@hyper.com) Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com From becky@MSI.COM Wed Aug 17 16:38:57 1994 Received: from schizoid.msi.com for becky@MSI.COM by www.ccl.net (8.6.9/930601.1506) id QAA19527; Wed, 17 Aug 1994 16:36:03 -0400 Received: from franz.MSI.COM by schizoid.msi.com (4.1/SMI-4.1) id AA21667; Wed, 17 Aug 94 16:36:14 EDT Received: by franz.MSI.COM (AIX 3.2/UCB 5.64/4.03) id AA22091; Wed, 17 Aug 1994 16:36:11 -0400 Date: Wed, 17 Aug 1994 16:36:11 -0400 From: becky@MSI.COM (Becky Rone X 276) Message-Id: <9408172036.AA22091@franz.MSI.COM> To: BIENSTOCK@NIEHS.NIH.GOV, chemistry@ccl.net Subject: Re: CCL:Price quotation for PDB on CD ROM.. Molecular Simulations, Inc. has a license to redistribute PDB. It does not come on CD ROM, but it does come on several other media. Plus, it includes several derivative files which are useful with the MSI products, i.e. QUANTA. Call (617) 229-9800 for more details. Ask for Customer Support. From bear@ellington.pharm.arizona.edu Wed Aug 17 17:38:50 1994 Received: from ellington.pharm.arizona.edu for bear@ellington.pharm.arizona.edu by www.ccl.net (8.6.9/930601.1506) id QAA19969; Wed, 17 Aug 1994 16:57:28 -0400 Received: by ellington.pharm.arizona.edu (931110.SGI/920502.SGI) for chemistry@ccl.net id AA23807; Wed, 17 Aug 94 13:56:56 -0700 Date: Wed, 17 Aug 94 13:56:56 -0700 From: bear@ellington.pharm.arizona.edu (Soaring Bear) Message-Id: <9408172056.AA23807@ellington.pharm.arizona.edu> To: chemistry@ccl.net Subject: dynamics water disruption Hello computational chemists: What methods are folks using to measure that sufficient water disruption has occurred during molecular dynamics of solvated molecules? thankyou, * UU UU SOARING BEAR * * UU UU Computer Aided Drug Design * * UU UU A University of Arizona, New Pharmacy 404 * * UUUU AAA Tucson, AZ 85721 602-626-6133 * * AA AA where the sun shines * * AAAAAAA * * AA AA e-mail:bear@ellington.pharm.arizona.edu *