From walt@ibm1.carb.nist.gov Thu May 26 08:41:22 1994 Received: from ENH.NIST.GOV for walt@ibm1.carb.nist.gov by www.ccl.net (8.6.4/930601.1506) id IAA27108; Thu, 26 May 1994 08:03:39 -0400 Received: from ibm1.carb.nist.gov by ENH.NIST.GOV (PMDF V4.2-13 #4653) id <01HCSDC8W4V4002SGU@ENH.NIST.GOV>; Thu, 26 May 1994 07:58:10 EDT Received: by ibm1.carb.nist.gov (AIX 3.2/UCB 5.64/4.03) id AA15068; Thu, 26 May 1994 07:53:53 -0400 Date: Thu, 26 May 1994 07:51:06 -0400 (EDT) From: "Dr. Walter J. Stevens" Subject: Re: CCL:Benchmarks In-reply-to: <9405251858.AA24406@agouron> To: Xinjun Hou Cc: CHEMISTRY@ccl.net Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Content-transfer-encoding: 7BIT We are currently running Gaussian-92 on both RS6000/580 and RS6000/590 workstations with full compiler optimization (using the new Version 3 XL compiler on the 590). The Power2 chip is achieving a factor of about 2.3 improvement over the Power1 chip. -------------------------------------------------- Dr. Walter J. Stevens Center for Advanced Research in Biotechnology National Institute of Standards and Technology and University of Maryland Biotechnology Institute 9600 Gudelsky Drive Rockville, MD 20850 Phone: (301) 738-6264 FAX : (301) 738-6255 E-MAIL: walt@ibm1.carb.nist.gov -------------------------------------------------- From MURASHOV@chem1.chem.dal.ca Thu May 26 09:41:50 1994 Received: from Snoopy.UCIS.Dal.CA for MURASHOV@chem1.chem.dal.ca by www.ccl.net (8.6.4/930601.1506) id JAA27508; Thu, 26 May 1994 09:02:18 -0400 Received: from chem1.chem.dal.ca (CHEM1.Chem.Dal.Ca [129.173.17.47]) by Snoopy.UCIS.Dal.CA (8.6.8.1/8.6.6) with SMTP id KAA03405 for ; Thu, 26 May 1994 10:02:16 -0300 Message-Id: <199405261302.KAA03405@Snoopy.UCIS.Dal.CA> Received: from CHEM1/MERCURYQUEUE by chem1.chem.dal.ca (Mercury 1.1); Thu, 26 May 94 10:02:16 -0400 From: "MURASHOV VLADIMIR" To: chemistry@ccl.net Date: Thu, 26 May 1994 10:01:51 AST Subject: Back to MD potentials Priority: normal X-mailer: Pegasus Mail v3.1 (R1) Dear netters, Not so long ago I posted request for a list of MD potential parameters for MD simulation of solids. So far I have not gotten any respond. Therefore I would like to clarify the reasons why I posted it. Well, I had weak hope that people were trying to find unified approach to potential model of solids for MD simulation. Now I lost it. In case of mainly ionic solids people generally use potentials of Fumi and Tosi. In simulation of solids with significant part of covalent bonding you know better than I do what is going on. Just take a look at employed charges: - formal - partial from ab-initio - partial from fitting procedure It is scary to speak about 3-body and higher order potential terms. As all we know people use their own potential model and parameters which suit best their particular task. This allows a person who is not in MD simulation to ask a resonable ( in my opinion) question how reliable a result of MD simulation is if the model can not reproduce the rest of properties of the same solids. Could somebody help me to answer this question? Do not you think that it is time to work out some unified model of covalent solids? Truely yours, Vladimir. From AZHARI@FRCU.EUN.EG Thu May 26 09:42:51 1994 Received: from FRCU.EUN.EG for AZHARI@FRCU.EUN.EG by www.ccl.net (8.6.4/930601.1506) id JAA27783; Thu, 26 May 1994 09:32:33 -0400 From: Received: from FRCU.EUN.EG by FRCU.EUN.EG (PMDF V4.2-11 #3805) id <01HCSUBC9VUO000BQQ@FRCU.EUN.EG>; Thu, 26 May 1994 16:03:51 O Date: Thu, 26 May 1994 16:03:51 +0000 (O) Subject: makefile To: chemistry@ccl.net Message-id: <01HCSUBCE66A000BQQ@FRCU.EUN.EG> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear CCL: I was compiling a DFT program using the make command. But I am getting the following error before it starts the compilation. Make: Must be a separator on rules line 8. Stop Dose any one know a cure to this problem. The following is a lisiting of the makefile +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ RUNF77 = f77 FFLAGS = -O2 dft : main.o addvecs.o ang.o ang110.o ang12.o \ ang194.o ang 26.o ang50.o aranf.o aranset.o augg.o \ baker.0 beckex.o bfgs.o bfgsi.o carbo.o cdcalls.o \ cdftdd.o cdftdd2.o cdftdp.o cdftds.o cdftmm.o cdftpp.o \ cdftps.o cdftss.o cdgrmm.o cdgrss.o cdgrxs.o cdgrxx.o \ cdovss.o cdovxs.o cdovxx.o cdtran.o cg.o checkpt.o \ chrgdd.o chrgdd1.o chrgdd2.o chrgdp.o chrgds.o chrgpp.o \ chrgps.o chrgss.o collid.o compg0.o compg1.o compg2.o \ connol.o coredd.o coredp.o coreds.o coremm.o corepp.o \ coreps.o coress.o crossprod.o deft.o delphi.o delphidr.o \ dihed.o diis.o dipoledd.o dipoledp.o dipoleds.o dipolemm.o \ dipolepp.o dipoleps.o dipoless.o dist.o dmagvec.o docdfit.o \ dot.o drho.o element.o espgen.o fastrd.o fastwr.o \ fockmm.0 gcardr.o gendrid.o genun.o genxyz.o getdibydc.o\ getj.o getksorbs.o getvalue.o gintdr.o gradcddd.o gradcddp.o \ gradcdds.o gradcdpp.o gradcdps.o gradcdss.o gradmm.o gradnadd.o \ gradnadp.o gradnads.o gradnapp.o gradnaps.o gradnass.o gradovdd.o \ gradovdp.o gradovds.o gradovpp.o gradovps.o gradovss.o gradxc.o \ gradxxdd.o gradxxdd1.o gradxxdd2.o \ gradxxdd3.o gradxxdd4.o gradxxdd5.o gradxxdd6.o gradxxdd7.o gradxxdd8.o\ gradxxdd9.o gradxxdp.o gradxxdp1.o gradxxdp2.o gradxxdp3.o gradxxds.o \ gradxxds1.o gradxxpp.o gradxxpp1.o gradxxpp2.o gradxxpp3.o gradxxps.o \ gradxxss.o gridcall.o gridgen.o gridwork.o gridxc.o gtxccf.o \ hdcomp.o header.o hocomp.o igftable.o input.o \ inputbases.o intopt.o irspectrum.o ksorbs.o \ makelowercase.o makelowercase.o mespdd.o mespdp.o mespds.o \ mespmm.o mesppp.o mespps.o mespss.o mopaci.o move.o \ multvec.o numxc.o numxcc.o openfl.o parser.o points.o \ pulayforce.o readt.o public_domain.o real64.o rijmat.o \ rotinv.o savet.o scfcontrol.o \ scfcycle.o scfrun.o selfdot.o setupdd.o \ setupdp.o setupds.o setupgdd.o setupgdp.o setupgds.o setupgpp.o \ setupgps.o setupgss.o setuppp.o setupps.o setupss.o sinvmt.o \ smxmy.o solveks.o spingrid.o startscf.o startup.o steepd.o \ sum.o surfac.o sxcbld.o totale.o unitvec.o utlt1a.o \ utlt1b.o utlt1c.o vibrations.o vmnf1.o vmnf2.o writet.o \ xcaddgrad.o xcfunctional.o xcgrad.o xcordd.o xcordd1.o xcordp.o \ xcords.o xcorpp.o xcorps.o xcorss.o xctran.o xyzcint.o \ xyzdint.o xyzfint.o xyzhint.o zmatrix.o $(RUNF77) $(FFLAGS) -o dft addvecs.o ang.o ang110.o ang12.o \ ang194.o ang 26.o ang50.o aranf.o aranset.o augg.o \ baker.0 beckex.o bfgs.o bfgsi.o carbo.o cdcalls.o \ cdftdd.o cdftdd2.o cdftdp.o cdftds.o cdftmm.o cdftpp.o \ cdftps.o cdftss.o cdgrmm.o cdgrss.o cdgrxs.o cdgrxx.o \ cdovss.o cdovxs.o cdovxx.o cdtran.o cg.o checkpt.o \ chrgdd.o chrgdd1.o chrgdd2.o chrgdp.o chrgds.o chrgpp.o \ chrgps.o chrgss.o collid.o compg0.o compg1.o compg2.o \ connol.o coredd.o coredp.o coreds.o coremm.o corepp.o \ coreps.o coress.o crossprod.o deft.o delphi.o delphidr.o \ dihed.o diis.o dipoledd.o dipoledp.o dipoleds.o dipolemm.o \ dipolepp.o dipoleps.o dipoless.o dist.o dmagvec.o docdfit.o \ dot.o drho.o element.o espgen.o fastrd.o fastwr.o \ fockmm.0 gcardr.o gendrid.o genun.o genxyz.o getdibydc.o\ getj.o getksorbs.o getvalue.o gintdr.o gradcddd.o gradcddp.o \ gradcdds.o gradcdpp.o gradcdps.o gradcdss.o gradmm.o gradnadd.o \ gradnadp.o gradnads.o gradnapp.o gradnaps.o gradnass.o gradovdd.o \ gradovdp.o gradovds.o gradovpp.o gradovps.o gradovss.o gradxc.o \ gradxxdd.o gradxxdd1.o gradxxdd2.o \ gradxxdd3.o gradxxdd4.o gradxxdd5.o gradxxdd6.o gradxxdd7.o gradxxdd8.o\ gradxxdd9.o gradxxdp.o gradxxdp1.o gradxxdp2.o gradxxdp3.o gradxxds.o \ gradxxds1.o gradxxpp.o gradxxpp1.o gradxxpp2.o gradxxpp3.o gradxxps.o \ gradxxss.o gridcall.o gridgen.o gridwork.o gridxc.o gtxccf.o \ hdcomp.o header.o hocomp.o igftable.o input.o \ inputbases.o intopt.o irspectrum.o ksorbs.o \ makelowercase.o makelowercase.o mespdd.o mespdp.o mespds.o \ mespmm.o mesppp.o mespps.o mespss.o mopaci.o move.o \ multvec.o numxc.o numxcc.o openfl.o parser.o points.o \ pulayforce.o readt.o public_domain.o real64.o rijmat.o \ rotinv.o savet.o scfcontrol.o \ scfcycle.o scfrun.o selfdot.o setupdd.o \ setupdp.o setupds.o setupgdd.o setupgdp.o setupgds.o setupgpp.o \ setupgps.o setupgss.o setuppp.o setupps.o setupss.o sinvmt.o \ smxmy.o solveks.o spingrid.o startscf.o startup.o steepd.o \ sum.o surfac.o sxcbld.o totale.o unitvec.o utlt1a.o \ utlt1b.o utlt1c.o vibrations.o vmnf1.o vmnf2.o writet.o \ xcaddgrad.o xcfunctional.o xcgrad.o xcordd.o xcordd1.o xcordp.o \ xcords.o xcorpp.o xcorps.o xcorss.o xctran.o xyzcint.o \ xyzdint.o xyzfint.o xyzhint.o zmatrix.o From venkat@poly.chem.vt.edu Thu May 26 10:41:27 1994 Received: from vtucs.cc.vt.edu for venkat@poly.chem.vt.edu by www.ccl.net (8.6.4/930601.1506) id KAA28590; Thu, 26 May 1994 10:33:02 -0400 Received: from poly.chem.vt.edu by vtucs.cc.vt.edu with SMTP (1.37.109.8/16.2) id AA04234; Thu, 26 May 1994 10:33:00 -0400 Received: by poly.chem.vt.edu (5.51/5.17) id AA18461; Thu, 26 May 94 10:39:13 EDT Date: Thu, 26 May 94 10:39:13 EDT From: venkat@poly.chem.vt.edu (Venkat Vasudevan) Message-Id: <9405261439.AA18461@poly.chem.vt.edu> To: chemistry@ccl.net Subject: Dielectric constant... Hi, I would like to know if there are any software/methods available to calculate the dielectric constants of small organic molecules (can be monomers).If such softwares exist, are they ftp-able??? I will summarize the feedback to the net if i find something. Thanks in advance, Venkat From davide@stinch0.csmtbo.mi.cnr.it Thu May 26 10:48:05 1994 Received: from stinch0.csmtbo.mi.cnr.it for davide@stinch0.csmtbo.mi.cnr.it by www.ccl.net (8.6.4/930601.1506) id KAA28491; Thu, 26 May 1994 10:21:09 -0400 From: Received: by stinch0.csmtbo.mi.cnr.it (911016.SGI/911001.SGI) for chemistry@ccl.net id AA15211; Thu, 26 May 94 15:55:54 +0200 Date: Thu, 26 May 94 15:55:54 +0200 Message-Id: <9405261355.AA15211@stinch0.csmtbo.mi.cnr.it> To: chemistry@ccl.net Subject: graphics routines MONGO Dear Netters A friend ask me to find out about some fortran graphics routines called MONGO and used on VAX. Are they available on unix? Any help will be appreciate. Thank you Davide ------------------------------------------------------------------- Davide M. Proserpio - Istituto di Chimica Strutturistica Inorganica Universita' di Milano, Via Venezian, 21 - 20133 Milano, Italy phone +39-2-70635120 fax 70635288 - davide@stinch0.csmtbo.mi.cnr.it ------------------------------------------------------------------- From alex@iqm.unicamp.br Thu May 26 13:41:24 1994 Received: from sphigx.iqm.unicamp.br for alex@iqm.unicamp.br by www.ccl.net (8.6.4/930601.1506) id NAA00853; Thu, 26 May 1994 13:31:16 -0400 Received: (alex@localhost) by sphigx.iqm.unicamp.br (8.6.8/8.3) id OAA12008; Thu, 26 May 1994 14:22:09 -0300 From: Alexandre Message-Id: <199405261722.OAA12008@sphigx.iqm.unicamp.br> Subject: Looking for NMR list To: chemistry@ccl.net Date: Thu, 26 May 1994 14:22:06 -0300 (EST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 389 I am looking for a NMR list. Does anybody know about the existence of such a list and about how to subscrib in it? Thanks in advance! ------------------------------------------- Alexandre Araujo de Souza Instituto de Quimica Universidade Estadual de Campinas (Unicamp) Campinas, SP - Brazil ------------------------------------------- From raman@bioc01.uthscsa.edu Thu May 26 14:41:32 1994 Received: from thorin.uthscsa.edu for raman@bioc01.uthscsa.edu by www.ccl.net (8.6.4/930601.1506) id OAA01743; Thu, 26 May 1994 14:19:05 -0400 Received: from bioc01.uthscsa.edu by thorin.uthscsa.edu with SMTP; Thu, 26 May 1994 13:21:27 -0500 (CDT) Received: by bioc01.uthscsa.edu (4.1/SMI-4.1) id AA07623; Thu, 26 May 94 13:19:27 CDT From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9405261819.AA07623@bioc01.uthscsa.edu> Subject: Re: CCL:Looking for NMR list To: alex@iqm.unicamp.br (Alexandre) Date: Thu, 26 May 1994 13:19:26 -0500 (CDT) Cc: chemistry@ccl.net In-Reply-To: <199405261722.OAA12008@sphigx.iqm.unicamp.br> from "Alexandre" at May 26, 94 02:22:06 pm X-Mailer: ELM [version 2.4 PL3] Content-Type: text Content-Length: 1409 Alexandre: > I am looking for a NMR list. Does anybody know about the existence > of such a list and about how to subscrib in it? > I am the coordinator of a Structural-NMR newsgroup on Usenet and if you are interested in obtaining additional information please contact me. There are also separate BRUKER and VARIAN NMR lists runs from Berkeley and Australia respectively. If you would like to sample some of the past discussion on the structural-NMR newsgroup, point your gopher client to "net.bio.net" and choose appropriately from the menu. Alternatively, you are welcome to the following URL: Type=1 Name=STRUCTURAL-NMR Path=1/STRUCTURAL-NMR Host=gopher.bio.net Port=70 Cheers -raman -- C.S.Raman UNIX Programming & Administration SPARC & SGI Systems raman@bioc01.uthscsa.edu - INTERNET Department of Biochemistry raman@mintaka.chpc.utexas.edu - CHPC UTHSCSA c.raman@launchpad.unc.edu 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** If a man's wit be wandering, let him study the Mathematics -Francis Bacon ****************************************************************************** From mwd@carina.cray.com Thu May 26 17:41:41 1994 Received: from cray.com for mwd@carina.cray.com by www.ccl.net (8.6.4/930601.1506) id RAA03600; Thu, 26 May 1994 17:06:42 -0400 Received: from shamu (shamu.cray.com) by cray.com (Bob mailer 1.2) id AA24452; Thu, 26 May 94 16:06:28 CDT Received: by shamu id AA17162; 4.1/CRI-5.4; Thu, 26 May 94 16:06:29 CDT From: mwd@carina.cray.com (Mark Dalton) Message-Id: <9405262106.AA17162@shamu> Subject: Nucleic Acid MOdeling Tool To: CHEMISTRY@ccl.net Date: Thu, 26 May 1994 16:06:28 -0500 (CDT) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 5251 This was released on the RNA email list. Since there was interest in Nucleic Acid Modeling here, I thought I would pass it on. Thanks! mark Announcing the release of Namot. NAMOT(Nucleic Acid MOdeling Tool) is a tool developed at Los Alamos National Laboratory for the structural manipulation of single or double stranded, RNA or DNA. NAMOT uses a set of reduced co-ordinates to describe base/unit, sugar and phosphate geometry. Detailed description of these parameters can be found in the references listed at the bottom of this announcement. Namot features an X11 graphics interface for display of the molecule while modifications are being carried out. Both Motif and XView toolkit versions exist, which should allow namot to be easily ported to most unix machines. An article describing namot is currently in press(CABIOS,1994). Namot features: Input: PDB,Amber, or parameters Output: Amber, PDB, or parameters, encapsulated postscript. General: Can be used to manipulate ss or ds RNA or DNA via reduced parameters. Which have intuitive meaning, and allow easy manipulation of the base/unit without bond breakage. Auto-adjusts: O3'-P-O5' to allow the phosphate to cross varying gaps. Monitors distances: A simple point and click, connects two atoms with a dashed line and displays the distances whenever the structure is changed. Generation of structures: Generates the parameters for A,B,& Z. RNA/DNA, ss or ds Can be used as a starting place. Label BP: Displays the unit number on the right side of the screen at the same level as the C3' Online help: There is an extensive online help system. Rotations: Easily accessible rotational controls. Currently there are three versions of namot. NAMOT1: The original, uses the XView toolkit and basic monochrome Xlib graphics. It does feature a WYSIWYG(What You See Is What You Get) printing screen that produces encapsulated postscript output. NAMOT 1.2: Features color graphics options, both wireframe and CPK representations. It produces color encapsulated postscript output. A command line lets the user set foreground/background to white or black. The user can set the mode to mono or color(color is the default). The command line also allows the user to query for atom position, angles, and torsional angles. The online help for "commands" lists the specific syntax. NAMOT 1.2s: Same basic features as NAMOT 1.2, but uses the motif toolkit to build the interface and has been tested on an SGI Iris Indigo. Namot is availible over the internet via anonymous ftp. To get namot: ftp namot.lanl.gov login: anonymous Password:(Your email address) cd pub/namot get Note: SGI users may need to use "nlist" and not "ls" to list files. NAMOT 1. and NAMOT 1.2 have been tested on: Sun SparcStation 1+ running SunOS 4.1.3 Sun SparcStation LX running SunOS 2,3 Sun SparcClassic running SunOS 2,2 NAMOT 1.2s has been tested on SGI Iris Indigo References: Base/Unit description: Journal of Biomolecular Structure and Dynamics. Volume 6, Issue Number 3 (1988), page 397 Soumpasis, D.M., and Tung, C.-S. Sugar description: Journal of Biomolecular Structure and Dynamics, Volume 5, Issue 3(1987), page 513 Garcia A.E., and Krumhansl, J.A. Phosphate description: Computation of Biomolecular Structures: Achievements, Problems, and Perspectives, Tung, C-S, Soumpasis, D. M. & Jovin, T. M., eds, Springer-Verlag, NY Feedback on NAMOT is greatly appreciated, email can be sent to namot@temin.lanl.gov. Gene Carter esc@temin.lanl.gov Chang-Shung Tung cst@temin.lanl.gov Copyright 1994 The Regents of the University of California. This software was produced under U.S. Government contract(W-7405-ENG-36) by Los Alamos National Laboratory, which is operated by the University of California for the U.S. Separtment of Energy. The U.S Government is licensed to use, reproduce, and distribute this software. Permission is granted to the public to copy and use this software without charge, provided this Notice and any statement of authorship are reproduced on all copies. Neither the Government nor the University makes any warranty, expressly or implied, or assumes any liability or responsibility for the use of this software. Los Alamos Computer Code:94-6 --------------------------------------------------------------------------- - email:esc@temin.lanl.gov |Gene Carter | - talk: esc@namot.lanl.gov |MS k710 | - Work Phone: 505 662 2591 |Los Alamos National Laboratory | - Group t-10 LANL |Los Alamos, NM 87545 | =========================================================================== -- Mark Dalton AUG-GCU-AGA-AAG H Cray Research, Inc. M A R K | Eagan, MN 55121 CH3-S-CH2-CH2-C-COOH Internet: mwd@cray.com | (612)683-3035 NH2 Marks Info/Resume Thoughts to ponder: Life is Paradox: one = many, many = one. From KUS%SUEARN2.BITNET@mps.ohio-state.edu Thu May 26 09:42:49 1994 Received: from ohstpw.mps.ohio-state.edu for KUS%SUEARN2.BITNET@mps.ohio-state.edu by www.ccl.net (8.6.4/930601.1506) id JAA27781; Thu, 26 May 1994 09:32:32 -0400 Received: from SUEARN2.BITNET (MAILER@SUEARN2) by MPS.OHIO-STATE.EDU (PMDF V4.2-14 #5888) id <01HCSGN6KZF48WYJW5@MPS.OHIO-STATE.EDU>; Thu, 26 May 1994 09:32:28 EDT Date: Thu, 26 May 94 17:31 MSK From: Mikhail Kuzminsky -135-6388 (095) Subject: Re: CCL:SUN vs HP workstations To: CHEMISTRY@ccl.net Message-id: <01HCSGN6KZF68WYJW5@MPS.OHIO-STATE.EDU> Content-transfer-encoding: 7BIT > > > First of all you may take into account usual benchmarks data as > > SPECint, SPECfp and LINPACK MFLOPS. There are: > > workstation SPECint92 SPECfp92 > > HP9000 712/60 58 79 > > SUNstation 20 mdl 50 69,2 78,3 > > > It might be worth noting that the 712/80 (80MHz PA-1.1) is > rated by HP at the same SPECfp92 as the 712/60 (60MHz PA-1.1). The data for HP 712/60 was taken from *independed* sources, >from DEC on-line service in partition containing competitive comparison of DEC3000 AXP Alpha mdl 300LX with HP 712/60 and SGI INDY R4000PC. Yes, I found that the data for HP 712/80 taken from the same source (comparison of DEC3000 AXP mdl 300X with HP712/80 and SGI R4000SC) are : SPECfp92 = 79 (! - the same as for 712/60) and SPECint92 = 84. Therefore I think that this data contain mistake. > There has been evidence that this (quite improbable) result > was achieved by intentionally slowing the benchmarks for the > faster machine, in order to protect the more expensive 7?5 > line of technical workstations. Indeed, when we run MD on our > 712/80, we find that its performance is more consistent with a > SPECfp92 rating of above 100, just what you would expect by > simple clock rate extrapolation of either the 735 or the 712/60. Unfortunally I don't have HP712 and can't measure SPECfp :-( but I may agree with this estimation if I'll think that SPECint data are correct. If it's so then SPECfp92 for HP712/80 is about SPECint92 * 1.36 (specfp/specint ratio for HP712/60) what give the value much more high than 100. Clock rate extrapolation may give bad approximation if the cache size for HP712/60 and /80 is different (I don't know is't so or no). > From my experience, HP is faster than anything else > on the market, and they are pretty nice machines, too. I agree that HP is excellent family. The main todays advantage of SUN station 20 is multiprocessing, not CPU itself. Mikhail Kuzminsky From D.Winkler@chem.csiro.au Thu May 26 21:41:29 1994 Received: from auric.chem.csiro.au for D.Winkler@chem.csiro.au by www.ccl.net (8.6.4/930601.1506) id VAA05563; Thu, 26 May 1994 21:34:35 -0400 Received: from chem.csiro.au ([138.194.40.143]) by auric.chem.csiro.au with SMTP id AA27692 (5.67b/IDA-1.5 for chemistry@ccl.net); Fri, 27 May 1994 11:32:32 +1000 Date: Fri, 27 May 94 11:34:26 EST From: "Dr. Dave Winkler" Subject: Relative energies of hexahydroazepine conformers To: chemistry@ccl.net X-Mailer: LeeMail 2.0.4 Message-Id: Dear Netters, Would anyone like to offer an opinion on the suitability of geometry optimized semiempirical MO calculations (eg MOPAC/AM1) to determine the approximate relative energies of ring conformers of substituted hexahydroazepines? The system I'm particularly interested in involves two adjacent substituents on the azepine ring. One ring conformation puts them in a 'diaxial' configuration and the other puts them in a 'diequatorial' configuration. Intuitively one might expect the 'diequatorial' configuration to have the lowest energy. I would like to determine whether this is correct using computational methods. Would molecular mechanics methods also be suitable for this? 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"