From DSMITH@uoft02.utoledo.edu Mon Apr 19 18:33:46 1993 Date: Mon, 19 Apr 1993 23:33:46 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: B&W postscript output To: markm@portal.vpharm.com Message-Id: <01GX7OOE90W8005EA4@UOFT02.UTOLEDO.EDU> Mark: As you might expect, we use a lot of different software packages to put out B&W postscript depending upon how the information was generated. We typically use the AVS Chemistry Viewer for MOPAC and Gaussian output of molecular structures. We also use XMol for some output, particularly since Xmol reads many different file formats. If the structures are from MacroModel, we use the inherent print routines or take the structures into another package, such as ChemDraw on a Macintosh. If we have any way to generate encapsulated postscript, we often bring it into MicroSoft Word to imbed it into documents. Word also lets you manipulate drawings (I am referring to Word for Windows, v2.0) through the Microsoft Draw program. We have not used it much, but MPG from Hawk Scientific is a molecular drawing program which reads several types of file format, including Hyperchem, Alchemy, rosedal, pdb, and in future versions they promise MM2/MM3, MacroModel and MOPAC. I am sure that my students could think of more. Doug Douglas A. Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From UDIM018@FRORS31.bitnet Sat Apr 20 04:53:56 1993 Message-Id: <199304200703.AA16671@oscsunb.ccl.net> Date: 20 Apr 93 08:53:56 EDT From: Subject: G92 on 486 machines To: chemistry@ccl.net E. M. EVLETH Dynamique des Interactions Moleculaires Universite Pierre et Marie Curie 4 Place Jussieu, Tour 22, Paris 75005 33-1-44-27-42-08 (work), 33 = France; 1 = Paris 33-1-45-48-67-20 (home) FAX 33-1-44-27-41-17 (lab);44-27-38-66(University) e-mail UDIM018 at FRORS31.BITNET For general information of all those who read these communications, would Gaussian Corp verify the price of their 486 version of Gaussian92. The original communication a couple of days ago stated a price of $3000. Private communication with colleagues in the USA cite a lower figure which I shall not quote. Second, for a price/performance estimate, it would be interesting to give the benchmarks for the same calculations on generally used workstations and make this available to the community. I will note that the availablity of a 486 version will be of interest to "3rd" world research groups if the price is not too high and other suppliers of scientific soft would be doing the larger scientific community a service to do the same thing. I know that some suppliers are working in this direction. From UDIM018@FRORS31.bitnet Sat Apr 20 11:12:24 1993 Message-Id: <199304201321.AA21346@oscsunb.ccl.net> Date: 20 Apr 93 15:12:24 EDT From: Subject: Error on message To: chemistry@ccl.net E. M. EVLETH Dynamique des Interactions Moleculaires Universite Pierre et Marie Curie 4 Place Jussieu, Tour 22, Paris 75005 33-1-44-27-42-08 (work), 33 = France; 1 = Paris 33-1-45-48-67-20 (home) FAX 33-1-44-27-41-17 (lab);44-27-38-66(University) e-mail UDIM018 at FRORS31.BITNET It was pointed out that $3000 figure is for the 486 correctly configurated for running Gaussian 92. The price cited for the program from a friend in the USA is $600 for G92, which is a generous price on the part of Gaussian Corp. Overseas delivery of a correctly configurated 486 in France would be higher for the machine (alone) than $3000, however. From vazquez@iqm.unicamp.br Tue Apr 20 13:17:39 1993 From: Pedro A.M. Vazquez Message-Id: <9304201617.AA23329@styx.iqm.unicamp.br> Subject: G92 on PC To: CHEMISTRY@ccl.net Date: Tue, 20 Apr 93 13:17:39 GMT-3:00 IMHO a better "3rd world" solution would be: (1) 386bsd0.1 or Linux free Unix clones for 386/486 machines; + (2) GNU f77 or f2c free fortran compilers/tranlators; + (3) GAMESS free from Mike Schimdt; Pedro -- ============================================================================= Pedro A. M. Vazquez | Depto de Fisico Quimica | Instituto de Quimica Universidade Estadual de Campinas | Fone : 39-7253 | Fax : 39-3805 ============================================================================= From hogue@canada.den.mmc.com Tue Apr 20 06:37:30 1993 Date: Tue, 20 Apr 93 12:37:30 MDT From: hogue@canada.den.mmc.com (Pat Hogue 1-2183) Message-Id: <9304201837.AA02450@canada.den.mmc.com> To: chemistry@ccl.net Subject: Gas Phase Nitration Dear Chemists: We have a situation where warm, dry nitrogen tetroxide flows over residual tube bending lubricants like castor oil or glycerin. What are the chances that nitration of these materials will occur? How would one model this? Thanks in advance for any who reply. Pat Hogue From rjb@qm.c-chem.siu.edu Tue Apr 20 06:40:36 1993 Message-Id: <00133.2818156714.17992@qm.c-chem.siu.edu> Organization: Southern Illinois University at Carbondale To: chemistry@ccl.net (CompChem Discussion) From: rjb@qm.c-chem.siu.edu (Robert Brenstein) Date: Tue, 20 Apr 1993 12:40:36 CST Subject: Re: G92 on 486 machines Reply RE>G92 on 486 machines -------------------------------------- For general information of all those who read these communications, would Gaussian Corp verify the price of their 486 version of Gaussian92. The original communication a couple of days ago stated a price of $3000. Private communication with colleagues in the USA cite a lower figure which I shall not quote. Second, for a price/performance estimate, it would be interesting to give the benchmarks for the same calculations on generally used workstations and make this available to the community. I will note that the availablity of a 486 version will be of interest to "3rd" world research groups if the price is not too high and other suppliers of scientific soft would be doing the larger scientific community a service to do the same thing. I know that some suppliers are working in this direction. --- Does the release of 486 version mean that there is also a Macintosh version in works? Robert From KUTZENCOP@st.cyanamid.com Tue Apr 20 11:29:18 1993 Date: Tue, 20 Apr 1993 15:29:18 -0400 (EDT) From: KUTZENCOP@st.cyanamid.com (Dr. Philip D. Kutzenco) Message-Id: <930420152918.21a3f517@st.cyanamid.com> Subject: Last Call for COMP Division papers for Chicago ACS To: chemistry@ccl.net, dibug@comp.bioz.unibas.ch It's not too late too submit abstracts for the ACS Computers in Chemistry Division (COMP) symposia to be held at the Fall National ACS Meeting which will be held August 22-27 in Chicago. Abstracts are due to the appropriate session chairman by April 30. I will accept abstracts for the General Computational Chemistry poster and oral sessions by email or by fax up until April 30 if you follow-up with a copy on the official form. Contact the other session chairs for their policy. General Computational Chemistry; Poster and Oral Sessions - Dr. Philip D. Kutzenco, Cytec Industries, 1937 West Main Street, P.O. Box 60, Stamford, CT 06904-0060; Tel: 203-321-2377; Fax: 203-321-2298. kutzenco@cyanamid.com Modeling the Hydrogen Bond; Professor Douglas Smith, University of Toledo, Toledo, OH 43606-3390; Tel: 419-537-2116; Fax: 419-537-4033; dsmith@uoft02.utoledo.edu. Beilstein Database Symposium; Dr. Steven Heller, Building 005 Rm 337, USDA ARS BARC-W, Beltsville, MD 20705-2350; Tel: 301-504-6055; Fax: 301-504-6231; srheller@asrr.arsusda.gov. QSAR, LFER, & LSER Methods; Co-Sponsored with CINF - Dr. George Famini, U.S. Army Chemical Research, Development and Engineering Center, Aberdeen Proving Ground, Maryland, 21010-5423; Tel: 410-671-2670; grfamini@cbda6.apgea.army.mil. Electronic Notebooks & Integrated Systems: Technology - State of the Art; Co-Sponsored with CINF and CHAL - Dr. Richard Lysakowski, Digital Equipment Corporation, 4 Results Way, MR04-3/C9, Marlboro, MA 01752; Tel: 508-467-6979; lysakowski%mr4dec.enet@decwrl.dec.com Program Chair: Dr. Philip D. Kutzenco, Cytec Industries, 1937 West Main Street, P.O. Box 60, Stamford, CT 06904-0060; Tel: 203-321-2377; Fax: 203-321-2298. Abstracts are due April 30, 1992 Phil Kutzenco kutzenco@cyanamid.com From KUTZENCOP@st.cyanamid.com Tue Apr 20 11:36:54 1993 Date: Tue, 20 Apr 1993 15:36:54 -0400 (EDT) From: KUTZENCOP@st.cyanamid.com (Dr. Philip D. Kutzenco) Message-Id: <930420153654.21a3f517@st.cyanamid.com> Subject: Last Call for COMP Division papers for Chicago ACS correction To: chemistry@ccl.net, dibug@comp.bioz.unibas.ch Sorry about the typo in the previous post for this subject. Abstracts are due April 30, _1993_ It's not too late too submit abstracts for the ACS Computers in Chemistry Division symposia to be held at the Fall National ACS Meeting which will be held August 22-27 in Chicago. Abstracts are due to the appropriate session chairman by April 30. I will accept abstracts for the General Computational Chemistry session by email or by fax up until April 30 if you follow-up with a copy on the official form. Contact the other session chairs for their policy. General Computational Chemistry; Poster and Oral Sessions - Dr. Philip D. Kutzenco, Cytec Industries, 1937 West Main Street, P.O. Box 60, Stamford, CT 06904-0060; Tel: 203-321-2377; Fax: 203-321-2298. kutzenco@cyanamid.com Modeling the Hydrogen Bond; Professor Douglas Smith, University of Toledo, Toledo, OH 43606-3390; Tel: 419-537-2116; Fax: 419-537-4033; dsmith@uoft02.utoledo.edu. Beilstein Database Symposium; Dr. Steven Heller, Building 005 Rm 337, USDA ARS BARC-W, Beltsville, MD 20705-2350; Tel: 301-504-6055; Fax: 301-504-6231; srheller@asrr.arsusda.gov. QSAR, LFER, & LSER Methods; Co-Sponsored with CINF - Dr. George Famini, U.S. Army Chemical Research, Development and Engineering Center, Aberdeen Proving Ground, Maryland, 21010-5423; Tel: 410-671-2670; grfamini@cbda6.apgea.army.mil. Electronic Notebooks & Integrated Systems: Technology - State of the Art; Co-Sponsored with CINF and CHAL - Dr. Richard Lysakowski, Digital Equipment Corporation, 4 Results Way, MR04-3/C9, Marlboro, MA 01752; Tel: 508-467-6979; lysakowski%mr4dec.enet@decwrl.dec.com Program Chair: Dr. Philip D. Kutzenco, Cytec Industries, 1937 West Main Street, P.O. Box 60, Stamford, CT 06904-0060; Tel: 203-321-2377; Fax: 203-321-2298. Abstracts are due April 30, 1993 Phil Kutzenco kutzenco@cyanamid.com From rbw@msc.edu Tue Apr 20 11:54:40 1993 Date: Tue, 20 Apr 93 16:54:40 -0500 From: rbw@msc.edu (Richard Walsh) Message-Id: <9304202154.AA28511@uh.msc.edu> To: chemistry@ccl.net Subject: Gaussian92 C90/PC comparison ... Fellow Chemneters, I took the liberty of running the same decks which David Moses of Gaussian, Inc. presented to benchmark the new PC/486 version of Gaussian 92 (rev c) on a single cpu of a Cray C90 running Unicos 7.C.3. I ran the decks in 'direct' scf mode and where memory permitted using (possible in all but one case) 'incore' scf mode. I have have not yet run the CIS or MP2 jobs with the CIS or MP2 portion of the calculation 'incore' (MP2=INCORE,CIS=INCORE). MP4 calculations cannot be run fully 'incore'. Here are my numbers: +----------------------------------------------------+----------------------+ | Description of Job | # | CPU Time | | |Basis| (secs) | +----------------------------------------------------+-----+----------------+ | | scf= direct incore | +----------------------------------------------------+----+-----------------+ | RHF/6-31G* Frequencies on propellane | 87 | 257.45 88.92 | +----------------------------------------------------+----+-----------------+ | RMP2/6-31G* Single point energy on acetone | 72 | 43.27 15.23 | +----------------------------------------------------+----+-----------------+ | RMP4/6-31G* Single point energy on acetaldehyde | 53 | 62.94 35.41 | +----------------------------------------------------+----+-----------------+ | RHF/6-31+G CI-Singles excited states on benzene | 90 | 88.23 @ | +----------------------------------------------------+----+-----------------+ | RHF/6-31G** Direct SCF Single point energy on TATB |300 | 256.79 88.67* | +----------------------------------------------------+----+-----------------+ @ troubles getting this to complete; will report later * estimated cpu time on a 1GW system. For these small molecules a single C90 cpu is on average 136 (range 61 to 281) times faster in 'direct' mode and on average 379 (range 173 to 814) times faster in 'incore' mode. With the exception of the last case all of these could be run in under 128 Mbytes of memory. The real time to completion (and costs) would be reduced if G92 made effective use of the machines multiple cpus (call your senator and request this capability). For larger molecules, industrial strength systems (such as dyes, polymer fragments, etc.) these ratios would probably be somewhat larger. Enjoy! Richard Walsh Chemistry Applications Group Minnesota Supercomputer Center rbw@msc.edu "The world, it seems ... and seems, and seems; until, realities are figments, and certainties are dreams. And yet, we are compelled, to try to know what's real; for in the absense of the definite, life loses its appeal." - Yours Truly (I am hoping for a spot in the G92 fortune cookie library.) From kim@sfu.ca Tue Apr 20 11:30:55 1993 From: kim@sfu.ca Message-Id: <9304210130.AA09758@selkirk.sfu.ca> Subject: Frozen Core for SCF level To: chemistry@ccl.net Date: Tue, 20 Apr 93 18:30:55 PDT Dear Chemists: I am trying to do an SCF calculation using a general basis set. Since this molecule has so many basis functions, I would like to use Frozen Core (FC) method. Is there anybody who can give me a solution ? I am currently using Gaussian 92. Thank you in advance. Chan Kim Dept. of Chemistry Simon Fraser Univ. e-mail : kim@sfu.ca p-mail : kimc@bohr.chem.sfu.ca