From pettsj@visigoth.demon.co.uk Fri Jul 29 12:12:22 1994 Received: from post.demon.co.uk for pettsj@visigoth.demon.co.uk by infomeister (8.6.9/930601.1506) id LAA12663; Fri, 29 Jul 1994 11:53:42 GMT Received: from visigoth.demon.co.uk by post.demon.co.uk id aa09742; 29 Jul 94 11:18 GMT-60:00 X-Sender: (Unverified) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 29 Jul 1994 11:19:39 +0000 To: chemistry@ccl.net From: James Petts Subject: Recommendation for classical QSAR software? Message-ID: <9407291118.aa09742@post.demon.co.uk> Can anybody recommend a good implementation of classical QSAR which runs on a PC (DOS or Windows) or a Mac? -- === James Petts === From AJIT@UNB.CA Fri Jul 29 12:21:25 1994 Received: from unb.ca for AJIT@UNB.CA by infomeister (8.6.9/930601.1506) id LAA12709; Fri, 29 Jul 1994 11:59:51 GMT Received: from UNBVM1.CSD.UNB.CA by unb.ca (4.1/SMI-4.1-940720-08:05) id AA14222; Fri, 29 Jul 94 09:05:23 ADT Received: from UNBVM1.CSD.UNB.CA by UNBVM1.CSD.UNB.CA (IBM VM SMTP V2R2) with BSMTP id 5548; Fri, 29 Jul 94 09:05:02 ADT Received: from UNB.CA (NJE origin MUSIC@UNBVM1) by UNBVM1.CSD.UNB.CA (LMail V1.2a/1.8a) with BSMTP id 5547; Fri, 29 Jul 1994 09:05:02 -0300 Message-Id: <29JUL94.09809595.0105.MUSIC@UNB.CA> Date: Fri, 29 Jul 94 09:04:58 ADT From: "Ajit J. Thakkar" To: Subject: CCL: Quadrupole moment references A good compilation of experimental quadrupole moments is given in an appendix to Vol.1 of Theory of molecular fluids by C.Gray and K. Gubbins, Oxford, 1984. There is also a vast literature of ab initio computations - but beware that quadrupole moments are very sensitive to basis set choice. Adequate diffuse functions and polarization functions are required. M. Urban et al, Meth. Comp. Chem. 1 (1987) 117 is a good review For N2, see G. Maroulis and A.J. Thakkar, J.Chem.Phys. 88 (1988) 7623. For O2, see K. Andersson, P. Borowski, P.W. Fowler, P.A. Malmqvist, B.O. Roos and A.J. Sadlej, Chem.Phys.Lett. 190 (1992) 367. Ajit From cletner@remcure.bmb.wright.edu Fri Jul 29 13:12:22 1994 Received: from remcure.bmb.wright.edu for cletner@remcure.bmb.wright.edu by infomeister (8.6.9/930601.1506) id MAA12908; Fri, 29 Jul 1994 12:16:24 GMT Received: by remcure.bmb.wright.edu (931110.SGI/921111.SGI.AUTO) for CHEMISTRY@ccl.net id AA04802; Fri, 29 Jul 94 08:11:31 -0700 Date: Fri, 29 Jul 1994 08:03:54 -0700 (PDT) From: Charles Letner Subject: Image translation update. To: Computational Chemistry List Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all, I've recieved a large number of responses. Thanks to all of you. The most common recomendation was pbmplus followed closely by xv. I have used xv and this is where I get my maximum resolution of 91 dpi for post script. However, there are compilcating factors that need to be addressed. I will not have time to get the summary out today as I leave on vacation in a few hours (Yahooooooo). You can expect a full summary in about a week. Again thanks for all the information. Best regards, Chuck Charles Letner Wright State University Department of Biochemistry Dayton, OH 45435 e-mail: cletner@remcure.bmb.wright.edu From deguelle@telemann.scf.fundp.ac.be Fri Jul 29 15:12:27 1994 Received: from hermes.fundp.ac.be for deguelle@telemann.scf.fundp.ac.be by infomeister (8.6.9/930601.1506) id OAA15120; Fri, 29 Jul 1994 14:23:45 GMT Received: from telemann.scf.fundp.ac.be by hermes.fundp.ac.be; id AA13566; Fri, 29 Jul 1994 16:32:31 +0200 Received: by telemann.scf.fundp.ac.be (AIX 3.2/UCB 5.64/4.03) id AA26544; Fri, 29 Jul 1994 16:27:42 +0200 Date: Fri, 29 Jul 1994 16:27:42 +0200 From: deguelle@telemann.scf.fundp.ac.be (Veronique Deguelle) Message-Id: <9407291427.AA26544@telemann.scf.fundp.ac.be> To: chemistry@ccl.net Subject: PCFF force field (Huai Sun) Hello, Does anybody know the e-mail address or fax of Huai Sun who has implemented the PCFF force field for polymer applications on the basis of BIOSYM's CFF91 force field? Is there anyone who has informations on the PCFF force field? Thank you very much in advance Veronique Deguelle ********************************************************* Facultes Universitaires Notre-Dame de la Paix Laboratoire de Physico-Chimie Informatique Namur, Belgium e-mail: deguelle@scf.fundp.ac.be ********************************************************* From jle@world.std.com Fri Jul 29 18:12:34 1994 Received: from ftp.std.com for jle@world.std.com by infomeister (8.6.9/930601.1506) id RAA18085; Fri, 29 Jul 1994 17:38:56 GMT Received: from world.std.com by ftp.std.com (8.6.8.1/Spike-8-1.0) id NAB00757; Fri, 29 Jul 1994 13:44:26 -0400 Received: by world.std.com (5.65c/Spike-2.0) id AA16523; Fri, 29 Jul 1994 13:43:52 -0400 Date: Fri, 29 Jul 1994 13:43:52 -0400 From: jle@world.std.com (Joe M Leonard) Message-Id: <199407291743.AA16523@world.std.com> To: chemistry@ccl.net Subject: Anybody have VdW radii for Z = 55 through Z = 86??? Folks, I have the values for Z = [1,54] (provided at end), but am looking for radii for the next row of the periodic table. Values or references will be a big help! Joe Leonard jle@world.std.com --- data waals / $ 1.20, 1.40, $ 1.82,1.78,1.74,1.70,1.55,1.52,1.47,1.54, $ 2.27,2.22,2.16,2.10,1.80,1.80,1.75,1.88, $ 2.75,2.57, $ 2.56,2.54,2.52,2.50,2.48,2.46,2.44,2.42,2.41,2.40, $ 2.40,2.10,1.85,1.90,1.85,2.02, $ 3.10,2.80, $ 2.77,2.74,2.71,2.68,2.65,2.62,2.59,2.56,2.53,2.51, $ 2.50,2.20,2.10,2.06,1.98,2.16 / --- From nauss@ucmod2.che.uc.EDU Fri Jul 29 19:12:27 1994 Received: from ROCK.SAN.UC.EDU for nauss@ucmod2.che.uc.EDU by infomeister (8.6.9/930601.1506) id SAA19520; Fri, 29 Jul 1994 18:49:32 GMT Received: from ucmod2.che.uc.edu by UCBEH.SAN.UC.EDU (PMDF V4.3-8 #4918) id <01HFA6IV800W01E6QE@UCBEH.SAN.UC.EDU>; Fri, 29 Jul 1994 14:53:58 -0500 (EST) Received: by ucmod2.che.uc.edu (920330.SGI/920502.SGI.AUTO) for @uc.edu:CHEMISTRY@ccl.net id AA20276; Fri, 29 Jul 94 15:06:45 -0400 Date: Fri, 29 Jul 1994 15:06:45 -0400 From: nauss@ucmod2.che.uc.EDU (Jeffrey L. Nauss) Subject: Hyperchem and IRIX 5.2 To: CHEMISTRY@ccl.net Message-id: <9407291906.AA20276@ucmod2.che.uc.edu> Content-transfer-encoding: 7BIT One of our professors here at UC has been running Hyperchem on a Silicon Graphics Indigo R4000. The version of Hyperchem is the last one that was supported on Silicon Graphics workstations. Since upgrading to IRIX 5.2 from IRIX 4.0.5 starting Hyperchem results in a core dump. We suspect a fatal incompatibility between Hyperchem and IRIX 5.2. There are no error messages in the syslog file. Another program, Spartan, appears to run well. Has anyone else seen this problem? It is very frustrating for our professor as he raves about Hyperchem. However, he prefers the speed of his Indigo over the 486 PC which also has Hyperchem. Right now his only alternative is to return to IRIX 4.0.5 which is not completely satisfactory due to other considerations. Any suggestions will be appreciated. Thanks in advance. Jeff Nauss **************************************************************************** * UU UU Jeffrey L. Nauss, PhD * * UU UU Director, Molecular Modeling Services * * UU UU Department of Chemistry * * UU UU CCCCCCC University of Cincinnati * * UU UU CCCCCCCC Cincinnati, OH 45221-0172 * * UUUU CC * * CC Telephone: 513-556-0148 Fax: 513-556-9239 * * CC * * CCCCCCCC e-mail: nauss@ucmod2.che.uc.edu * * CCCCCCC * **************************************************************************** From DBOYD@INDYVAX.IUPUI.EDU Fri Jul 29 21:12:31 1994 Received: from indyvax.iupui.edu for DBOYD@INDYVAX.IUPUI.EDU by infomeister (8.6.9/930601.1506) id UAA21699; Fri, 29 Jul 1994 20:55:04 GMT Received: from INDYVAX.IUPUI.EDU by INDYVAX.IUPUI.EDU (PMDF V4.3-7 #5862) id <01HFA8Q73H9S00A265@INDYVAX.IUPUI.EDU>; Fri, 29 Jul 1994 16:00:32 -0500 Date: Fri, 29 Jul 1994 16:00:32 -0500 From: "Donald B. Boyd" Subject: education in comp. chem. To: chemistry@ccl.net Message-id: <01HFA8Q74JUQ00A265@INDYVAX.IUPUI.EDU> X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: DBOYD MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT I am seeking information about universities that offer degrees in computational chemistry or modeling. If you know of such institutions, can you tell me: 1. Name of university/college? 2. Title of the program/major? 3. What degrees are offer? 4. How long has the program been in existence? 5. How many faculty members? 6. How many staff people maintain hardware & software? 7. How many students are majoring in computational chemistry? Thanks very much. Don Boyd Indiana University-Purdue University at Indianapolis Internet boyd@chem.iupui.edu From hurst@hyper.hyper.com Fri Jul 29 21:16:06 1994 Received: from seraph.uunet.ca for hurst@hyper.hyper.com by infomeister (8.6.9/930601.1506) id VAA21808; Fri, 29 Jul 1994 21:04:48 GMT Received: from hyper by mail.uunet.ca with UUCP id <88824-3>; Fri, 29 Jul 1994 17:10:24 -0400 Received: by hyper.hyper.com.hyper.com (931110.SGI/890607.SGI) (for ccl.net!CHEMISTRY) id AA19108; Fri, 29 Jul 94 17:08:33 -0400 Date: Fri, 29 Jul 1994 17:08:33 -0400 From: hurst@hyper.hyper.com (Graham Hurst) Message-Id: <9407292108.AA19108@hyper.hyper.com.hyper.com> To: Paul A Cahill , CHEMISTRY@ccl.net Subject: Re: CCL:Pentium vs. PowerPC speeds for quantum chemistry? Paul A Cahill asks: > I'm trying to compare the capability of a 32 MB/2GB pentium system that > costs about $5600 to a PowerPC based IBM RS/6000 that costs more than > twice as much for the same configuration. Given that similar codes are > now available for both, does anyone have *real* tests of computational > chemistry codes (speed, ease of use). Will the PowerPC as implemented > by IBM really provide twice the performance (both are 66 MHz). The other results that I've seen posted seem to be for FORTRAN codes. 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. Scaling by 90/66 would make the PowerPC more than twice as fast as the Pentium, but I would strongly recommend a 90 (or 100) over a 60 or 66 for the Pentium (it's a newer, cooler, chip design). As far as ease of use, you've certainly got a lot more OS and application choices for the Pentium (AIX vs DOS, OS/2, NT, several UNIX choices...). Hope this helps, 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 hurst@hyper.hyper.com Fri Jul 29 21:18:43 1994 Received: from seraph.uunet.ca for hurst@hyper.hyper.com by infomeister (8.6.9/930601.1506) id UAA21528; Fri, 29 Jul 1994 20:37:59 GMT Received: from hyper by mail.uunet.ca with UUCP id <90416-5>; Fri, 29 Jul 1994 16:43:30 -0400 Received: by hyper.hyper.com.hyper.com (931110.SGI/890607.SGI) (for ucmod2.che.uc.EDU!nauss) id AA18830; Fri, 29 Jul 94 16:41:04 -0400 Date: Fri, 29 Jul 1994 16:41:04 -0400 From: hurst@hyper.hyper.com (Graham Hurst) Message-Id: <9407292041.AA18830@hyper.hyper.com.hyper.com> To: nauss@ucmod2.che.uc.EDU (Jeffrey L. Nauss) Subject: Re: CCL:Hyperchem and IRIX 5.2 Cc: chemistry@ccl.net Jeffrey Nauss asks: > One of our professors here at UC has been running Hyperchem on a > Silicon Graphics Indigo R4000. The version of Hyperchem is the last > one that was supported on Silicon Graphics workstations. > > Since upgrading to IRIX 5.2 from IRIX 4.0.5 starting Hyperchem results > in a core dump. We suspect a fatal incompatibility between Hyperchem > and IRIX 5.2. There are no error messages in the syslog file. > Another program, Spartan, appears to run well. > > Has anyone else seen this problem? It is very frustrating for our > professor as he raves about Hyperchem. However, he prefers the speed > of his Indigo over the 486 PC which also has Hyperchem. Right now his > only alternative is to return to IRIX 4.0.5 which is not completely > satisfactory due to other considerations. > > Any suggestions will be appreciated. Thanks in advance. > > Jeff Nauss Many HyperChem users have reported that HyperChem Release 2 for SGI does not run properly with IRIX 5.2, and SGI has been told about the problem. HyperChem R2 for SGI was an Autodesk product which Autodesk dropped last summer and they no longer support it. Now that Autodesk has returned the HyperChem rights to Hypercube (the HyperChem developers), Hypercube is evaluating resurrecting HyperChem for SGI, but has not committed to anything yet. Hypercube does support running HyperChem molecular mechanics and quantum mechanics modules on an SGI (or DEC Alpha or IBM RS/6000) networked to HyperChem running on a PC. Thus your professor could run the HyperChem user interface on his PC while the calculations ran on the Indigo - send email to inof@hyper.com for more details. (We do support 5.2 for remote back ends.) Cheers, Graham Hurst ------------ 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 jle@world.std.com Fri Jul 29 22:12:28 1994 Received: from ftp.std.com for jle@world.std.com by infomeister (8.6.9/930601.1506) id VAA22375; Fri, 29 Jul 1994 21:58:16 GMT Received: from world.std.com by ftp.std.com (8.6.8.1/Spike-8-1.0) id SAA20198; Fri, 29 Jul 1994 18:03:48 -0400 Received: by world.std.com (5.65c/Spike-2.0) id AA16405; Fri, 29 Jul 1994 17:58:54 -0400 Date: Fri, 29 Jul 1994 17:58:54 -0400 From: jle@world.std.com (Joe M Leonard) Message-Id: <199407292158.AA16405@world.std.com> To: chemistry@ccl.net Subject: Me again - this time about STO-3G basis sets... Folks, This time I'm looking to extend the SETUP3.F routine in MOPAC (and elsewhere) for the 5D, 6S and 6P 3 gaussian coefficients. There's a comment/reference to J. Chem. Phys 52,431 (no year) - could somebody post or email me these numbers??? Joe Leonard jle@world.std.com P.S. Yes, I've used MOPAC from time to time - grep for the C$DOIT's if you want some footprints...