81. Foundations Of Computational Chemistry Overview A Tour of the Foundations of computational chemistry And Material Science.Return to the CCM Home Page. Abstract. The problems addressed http://www.arl.hpc.mil/PET/cta/ccm/training/courses/foundations/foundations.html

A Tour of the Foundations of Computational Chemistry And Material Science Return to the CCM Home Page Abstract The problems addressed in 'computational chemistry and material science' are the fundamental problems of atomic and molecular systems. Computational chemistry and materail science is a generic phrase which covers a wide range of computational methods, approximations and procedures to calculate structure, reactivity, and many other properties of atomic and molecular systems. These methods apply to atoms, small molecules, macromolecules and polymers and solids. These lectures will provide a discussion of the necessary equations, the common algorithms to implement these equations and the approximations of each scheme. Determine how to apply computer solutions to research needs. This is NOT primarily a presentation of available third party software, but rather an overview of current computational schemes and their application to problems. The target audience is the researcher new to computational chemistry methods or a novice in a particular computational approach. The discussions are introductory with a minimum of mathematical rigor. One goal is to become familiar with the current computational technology. This is accomplished through a statement of the science including the approximations and computational methods. Additional information for parallel processing for computational chemistry and material science can be found at: The Regional Training Center for Parallel Processing . These lectures have an audio component. For information on the necessary tools see:

82. ARL PET Computational Chemistry And Materials Science Welcome to PETCCM. Programming Environment Training (PET) ComputationalChemistry Materials Science (CCM). Serving ALL DoD CCM Researchers. http://www.arl.hpc.mil/PET/cta/ccm/

83. WileyEurope :: Computational Chemistry & Molecular Modeling WileyEurope Chemistry computational chemistry Molecular Modeling. ComputationalChemistry Molecular Modeling (47), Listings 125 26-47, http://www.wileyeurope.com/cda/sec/0,,2914,00.html

Shopping Cart My Account Help Contact Us By Keyword By Title By Author By ISBN By ISSN WileyEurope Chemistry Essentials of Computational Chemistry: Theories and Models by Christopher J. Cramer Add To Cart Recent Title Relativistic Effects in Heavy-Element Chemistry and Physics by Bernd A. Hess (Editor) Add To Cart Related Titles Chemical Engineering Speical Topics in Chemistry General Chemistry Electrochemistry ... Join a Chemistry Mailing List Listings: Sort listing by: A-Z Z-A Publication Date Author Refine listing by: All Formats Books Journals BASIC Programming for Chemists: An Introduction by Peter C. Jurs, Thomas L. Isenhour, Charles L. Wilkins Hardcover, November 1987 Add to Cart Chemical Modeling: From Atoms to Liquids by Alan Hinchliffe Hardcover, August 1999 Add to Cart Chemical Modeling: From Atoms to Liquids by Alan Hinchliffe Paperback, August 1999 Add to Cart Chemically Reacting Flow : Theory and Practice by Robert J. Kee, Michael E. Coltrin, Peter Glarborg

84. Some Computational Chemistry Links Some computational chemistry Links Software Re_view Visualization Program NetScienceSoftware Chemistry Software Links (extensive) WebLab Viewer Visual http://chem.csusb.edu/~kcousins/chem500/complinks.html

Some Computational Chemistry Links Software Re_view Visualization Program NetScience Software Chemistry Software Links (extensive) WebLab Viewer Visual Molecular Dynamics Babel file translator Rasmol and Chime: molecular visuallization freeware GAMESS graphics GAMESS Home Page ... ChemSymphony from Netgenics (free lite versions for academic use: java applet viewers) Schroedinger, inc: Jaguar, Titan, MacroModel MOE program gopher site WWW Resources NIST "Sicklist" of computational problems The CCDC Home Page Computational Chemistry Resources on the WWW Dr. Eckerts Theoretical Chemistry Home Page ... The NIH Molecular Modeling Home Page follow links to "tutorials" and "research tools/web" UK Crystal Structures (Chime) Journal of Molecular Modeling ChemCenter (follow links to ACS Publications) (abstracts) Internet for Practicing Chemists (COMP Program at Las Vegas) visualization gallery at NCSC ccl chemistry resources Links for RNA/protien analysis Claessen's chemistry links ... WebMolecules Reading/Theory/Courses JCAMP-DX Spectral drawing Cambridge Teaching Laboratoryproject links, alkanes Shusterman's Research Manual (molec modeling, unix, etc. good intro) QM mechanics and MO theoryAustralian Intro Computational Chemistry Coursefor my reference Great Homo/Lumo, sn2 ts, cyclohexane spartan surfaces

85. Computational Chemistry Group, DFH Department of Medicinal Chemistry. Danish University of Pharmaceutical Sciences;Department of Medicinal Chemistry; Structural Chemistry Group; http://compchem.dfh.dk/

Department of Medicinal Chemistry Universitetsparken 2 DK-2100 Copenhagen, Denmark Tel: Fax: Email: postmaster@compchem.dfh.dk Tommy Liljefors Professor Jeremy Greenwood Assistant Professor Research Assistant (PostDoc) Masters student Esben Jannik Bjerrum Masters student Jonas Henningsen Masters student Per-Ola Norrby Research Associate Thomas Balle Ph.D. Anders Hogner Ph.D. Anders Poulsen Ph.D. Torben Rasmussen Ph.D. Peter Brandt PostDoc Ph.D. Peter Aadal Nielsen Ph.D. Lena Tagmose Ph.D. We were co-organizers of the 12th European QSAR conference in Copenhagen 1998. Unix scripts defining a batch system (currently for Gaussian98, Spartan, and Batchmin jobs), and for interfacing Gaussian98 with Spartan. For a short description, click here Danish University of Pharmaceutical Sciences Department of Medicinal Chemistry Structural Chemistry Group ... Per-Ola's new location at DTU's chemistry department Last updated:Tue, 4 March, 2003. Send comments to jeremy@compchem.dfh.dk

86. Computational Chemistry computational chemistry. Gaussian 98. Gaussian 98. Gaussian, Inc. Gaussian98 is designed to model a broad range of molecular systems http://gears.aset.psu.edu/hpc/software/compchem/

87. C&EN 970512 - Computational Chemistry Impact May 12, 1997. Copyright © 1997 by the American Chemical Society. COMPUTATIONALCHEMISTRY IMPACT. From the ACS meeting. computational chemistry is growing up. http://pubs.acs.org/hotartcl/cenear/970512/comp.html

May 12, 1997 COMPUTATIONAL CHEMISTRY IMPACT New developments in underlying software propel technology into activities spanning discovery cycle James H. Krieger From the ACS meeting Computational chemistry is growing up. No longer simply a rambunctious technology with promise, it is moving into the mainstream of the chemical enterprise. Meanwhile, a great deal of software development activity is being expended on the software firms' core computational chemistry programs. Indeed, new versions of many flagship software packages have just been released, and they and some entirely new programs are bringing new levels of capability, flexibility, speed, and accuracy to the application of the technology. On the business side, alliances in one form or another - both between software development companies and between those companies and their chemical and pharmaceutical industry customers - continue to grow. Such collaborations increasingly characterize the software development business. And what might be called consulting activities by the software firms have strongly taken root and are becoming more than an appendage to the software development part of the business, especially among the larger software companies. Michael J. Savage is president and chief executive officer of computational chemistry software developer Molecular Simulations Inc. (MSI), San Diego. As he puts it: "Computational chemistry is really becoming a tool that's a must-have tool rather than a nice-to-have tool."

88. Advanced Computational Chemistry Methods For Rational Drug Design Advanced computational chemistry Methods for Rational Drug Design. Thesetwo molecules are from recent computational chemistry studies http://www.cs.sandia.gov/HPCCIT/comp_chem.html

Advanced Computational Chemistry Methods for Rational Drug Design These two molecules are from recent computational chemistry studies at the Center for Computational Engineering at Sandia National Laboratories in Livermore, CA. The compound on the left is a metabolite of a powerful carcinogen that is formed in the cooking of red meat. Its molecular structure was determined using first-principles quantum chemical simulations running on the Intel Paragon massively parallel computer. The structure on the left is a DNA-RNA double helix in which an oxygen in the phosphate backbone has been replaced with a amide group. Such modified DNA strands are very promising for treating many diseases since they can bind specifically to certain genes and persist for long times in the body. Recent Accomplishments: Our massively parallel quantum chemistry program has been extended to include more accurate methods of calculating molecular energies and to include the effects of aqueous solvation. This parallel program, running on Sandia's Intel Paragon, has been applied to several real-world problems in medicinal chemistry including the studies of anticancer drugs, environmental carcinogens, and modified DNA molecules for "antisense" DNA therapy. This software is also being applied to chemical simulations in support of other DOE programs including the detoxification of organophosphate nerve gases, the energy conversion of chemical explosives, and the development of biosensors for chemical and biological warfare agents.

89. Periodic Table Of Computational Chemistry Translate this page Periodic table, showing which computational chemistry methods have parametersavailable for modeling each element. Periodic Table of Parameters. http://www.chamotlabs.com/cl/Freebies/Table/parameters-table.html

Periodic Table of Parameters This Periodic Table of the Elements serves as a guide to summarize which Force Fields ( FF ), Semiempirical Parameterizations ( Semi ), and ab initio Basis Sets ( Basis ) have been developed and are documented and available for modeling each element. Group 8 Alkali Metals Noble Gases H FF Semi Basis Alkaline Earth Metals Main Group He FF Basis Li FF Semi Basis Be FF Semi Basis B FF Semi Basis C FF Semi Basis N FF Semi Basis O FF Semi Basis F FF Semi Basis Ne FF Basis Na FF Semi Basis Mg FF Semi Basis Early Transition Metals Late Transition Elements Al FF Semi Basis Si FF Semi Basis P FF Semi Basis S FF Semi Basis Cl FF Semi Basis Ar FF Basis K FF Semi Basis Ca FF Semi Basis Sc FF Semi Basis Ti FF Semi Basis V FF Semi Basis Cr FF Semi Basis Mn FF Semi Basis Fe FF Semi Basis Co FF Semi Basis Ni FF Semi Basis Cu FF Semi Basis Zn FF Semi Basis Ga FF Semi Basis Ge FF Semi Basis As FF Semi Basis Se FF Semi Basis Br FF Semi Basis Kr FF Basis Rb FF Basis Sr FF Basis Y FF Semi Basis Zr FF Semi Basis Nb FF Semi Basis Mo FF Semi Basis Tc FF Semi Basis Ru FF Semi Basis Rh FF Semi Basis Pd FF Semi Basis Ag FF Semi Basis Cd FF Semi Basis In FF Semi Basis Sn FF Semi Basis Sb FF Semi Basis Te FF Semi Basis I FF Semi Basis Xe FF Basis Cs FF Basis Ba FF Basis Hf FF Semi Basis Ta FF Semi Basis W FF Semi Basis Re FF Basis Os FF Basis Ir FF Basis Pt FF Basis Au FF Basis Hg FF Semi Basis Tl FF Semi Basis Pb FF Semi Basis Bi FF Semi Basis Po FF Basis At FF Basis Rn Basis Fr Basis Ra Basis Rf Ha Sg Ns Hs Mt Noble Metals Lanthanide Series La FF Basis Ce Basis Pr Basis Nd FF Basis Pm Basis Sm Basis Eu FF Basis Gd FF Semi Basis Tb FF Basis Dy Basis Ho FF Basis Er Basis Tm Basis Yb FF Basis Lu FF Basis Actinide Series Ac Basis Th Basis Pa Basis U Basis Np Basis Pu FF Basis Am Cm Bk Cf Es Fm Md No Lr Return Backup level to Modeling Reference Page Link to

90. Computational Chemistry At OSC computational chemistry at OSC. Contents http://oscinfo.osc.edu/chemistry/

Computational Chemistry at OSC Contents: News Software Reference Back to OSC Technical Information Server News August 15, 2002 Currently, g98 versions A.11, A.9, and A.7 have a large memory overhead of approximately 70Mw on the origin. The queue vmem limit in the PBS batch script should be at least 70Mw greater than the Gaussian %mem value in the g98 input file. August 8, 2002 Babel version 1.6 has been installed on oscbw.osc.edu. babel is the command. July 18, 2002 AMBER version 7 has been installed on oscbw.osc.edu. May 14, 2002 NWChem 4.1 has been installed on coe3.osc.edu in /local/NWChem. April 5, 2002 NWChem 4.0.1 has been installed on coe3.osc.edu in /local/NWChem. March 18, 2002 AMBER version 7 has been installed on the Origin 2000. See Using AMBER 7 on the Origin 2000. January 2002 COLUMBUS 5.8.1 has been installed on oscbw.osc.edu in /usr/local/Columbus/Columbus.5.8. January 2002 Jmol version 1 has been installed on the Origin 2000. The previous version, 0.6.1, animates normal modes significantly faster. December 2001 COLUMBUS 5.8.1 has been installed on coe3.osc.edu in /local/columbus. OSC invites friendly users to test this version.

91. OUP: Computational Chemistry: Grant computational chemistry. Guy chemistry). Contents/contributors. Introduction;1 Quantum mechanics; 2 Molecular mechanics; 3 computational chemistry; http://www.oup.co.uk/isbn/0-19-855740-X

VIEW BASKET Quick Links About OUP Career Opportunities Contacts Need help? oup.com Search the Catalogue Site Index American National Biography Booksellers' Information Service Children's Fiction and Poetry Children's Reference Dictionaries Dictionary of National Biography Digital Reference English Language Teaching Higher Education Textbooks Humanities International Education Unit Journals Law Medicine Music Oxford English Dictionary Reference Rights and Permissions Science School Books Social Sciences World's Classics UK and Europe Book Catalogue Help with online ordering How to order Postage Returns policy ... Table of contents Computational Chemistry Guy H. Grant , Lecturer in Biochemistry, University College, Dublin, and W. Graham Richards , Reader in Computational Chemistry, Physical Chemistry Laboratory, University of Oxford 0-19-855740-X Publication date: 30 March 1995 98 pages, numerous line illustrations, 246mm x 189mm Series: Oxford Chemistry Primers Search for titles in the same series Ordering Individual customers order by phone, post, or fax Teachers in UK and European schools (and FE colleges in the UK): order by phone, post, or fax

92. KLUWER Academic Publishers | Computational Chemistry Modern Techniques in computational chemistry MOTECC 1989 Enrico Clementi November1989, ISBN 9072199-05-7, Hardbound Price 305.50 EUR / 386.50 USD / 233.25 http://www.wkap.nl/home/topics/F/5/6/

Title Authors Affiliation ISBN ISSN advanced search search tips Home Browse by Subject ... Analytical Chemistry Computational Chemistry Sort listing by: A-Z Z-A Publication Date Biological and Artificial Intelligence Systems Enrico Clementi, S. Chin September 1988, ISBN 90-72199-02-2, Hardbound Price: 279.50 EUR / 354.00 USD / 213.25 GBP Add to cart Computational Approaches in Supramolecular Chemistry Georges Wipff March 1994, ISBN 0-7923-2767-5, Hardbound Printing on Demand Price: 350.00 EUR / 442.00 USD / 266.75 GBP Add to cart Computer Simulation of Biomolecular Systems Theoretical and Experimental Applications Volume 3 Wilfred F. van Gunsteren, Paul K. Weiner, Anthony J. Wilkinson November 1997, ISBN 90-72199-25-1, Hardbound Price: 396.00 EUR / 501.00 USD / 302.25 GBP Add to cart Computer Simulation of Biomolecular Systems Theoretical and Experimental Applications Volume 1 Wilfred F. van Gunsteren, Paul K. Weiner February 1989, ISBN 90-72199-03-0, Hardbound Out of Print Computer Simulation of Biomolecular Systems Theoretical and Experimental Applications Volume 2 Wilfred F. van Gunsteren, Paul K. Weiner, Anthony J. Wilkinson January 1994, ISBN 90-72199-15-4, Hardbound

93. A Computational Chemistry Primer computational chemistry, A computational chemistry Primer. by PeterTaylor, SDSC. In the past two decades, computational chemistry http://www.sdsc.edu/GatherScatter/GSwinter96/taylor1.html

COMPUTATIONAL CHEMISTRY [Contents] [Next Article] A Computational Chemistry Primer by Peter Taylor, SDSC In the past two decades, computational chemistry has emerged as a successful subdiscipline of chemistry that supplements traditional laboratory experiments, as well as extending and validating theoretical methods. This issue of Gather/Scatter is devoted to computational chemistry at SDSC, both its application to different fields of chemistry and its ongoing development. At its most fundamental, computational chemistry applies the basic equations of quantum mechanics to chemical systems, known as ab initio quantum chemistry. Using the most elaborate ab initio methods, researchers can predict bond lengths in small molecules, vibrational frequencies, binding energies, and heats of reaction to accuracies comparable to experimental methods. Ab initio methods with somewhat lower accuracy can be applied to molecules with 30 or 40 atoms. To treat even larger systems, semiempirical methods modify or augment the quantum-mechanical equations with experimental data. This issue describes how researcherssuch as Steve Gronert (page 7) in organic chemistry and Mark Gordon (page 10) in inorganic chemistryhave applied these methods to a variety of chemical problems. The size of system that can be treated entirely by first principles is constantly increasing, partly because computer performance is constantly improvingcomputational chemists have always been prodigious users of computer timebut mainly because researchers have continued to develop more efficient algorithms. Among the researchers developing new methods here are William Goddard (page 6) and Birgitta Whaley (page 9). Their efforts include methods that scale better to larger system sizes than current methods do as well as ongoing work in implementing quantum-chemical methods on parallel architectures.

94. Computational Chemistry In The 1950s computational chemistry in the 1950s. 15 Since then, the use of symbolicalgebra in computational chemistry has been slow in coming. http://www.chem.yorku.ca/profs/pritchard/PAPERS/history.html

Published in Computational Chemistry in the 1950s Huw O. Pritchard , Distinguished Research Professor Emeritus Department of Chemistry, York University, Toronto, Canada M3J 1P3 huw@yorku.ca To mark half a century of computational quantum chemistry, this account recalls some computer experiments in Manchester, 1951-1960 " ... whether we last the night or no, I'm sure it's always touch and go." Dylan Thomas, "Eli Jenkins' Prayer" Longuet-Higgins' antipathy towards computers in chemistry at that time is well known, a ), could not possibly provide the same insight into atomic and molecular structure as one could derive from an orbital picture; b hence, I suspect that this initiative came from M. G. Evans. Within a few months, Longuet-Higgins left for a Chair of Theoretical Physics in London, and shortly thereafter for one in Theoretical Chemistry in Cambridge. Meanwhile, Frank Sumner, without guidance and finding his project intractable, came to me and asked if I would help; he provided me with a big fat Programmer's Manual and we got down to it together. Lacking much progress, we soon sought help from Alan Turing and Tony Brooker in the Computing Machine Laboratory and they advised us, rightly of course, to forget the contour integrals and attack the eigenvalue problem head-on. It seemed obvious at the time that we should make use of symmetry in order to reduce the sizes of the secular determinants that we wished to solve, but this led to the determinants being unsymmetric. Brooker was writing a Lanczos algorithm to reduce a matrix to its characteristic polynomial

95. Computational Chemistry Web Pages computational chemistry Sites. This page contains links to computationalchemistry sites which may be of some interest. The Computational http://www.phc.vcu.edu/link/compchem.html

96. Computational Chemistry: Reviews Of Current Trends Biochemistry. computational chemistry. Environmental/ Atmospheric Chemistry. General. ComputationalChemistry Reviews of Current Trends. Published titles. Vol. http://www.wspc.com/books/series/ccrct_series.shtml

Home Browse by Subject Bestsellers New Titles ... Browse all Subjects Search Keyword Author Concept ISBN Series Chemistry New Titles February Bestsellers Editor's Choice Nobel Lectures in Chemistry ... Book Series Related Journals Surface Review and Letters (SRL) Chinese Science Bulletin (CSB) Related Links World Scientific Home Imperial College Press Join Our Mailing List Request for related catalogues Computational Chemistry: Reviews of Current Trends Published titles Vol. 1 Computational Chemistry: Reviews of Current Trends J Leszczynski Vol. 2 Computational Chemistry: Reviews of Current Trends J Leszczynski Vol. 3 Computational Chemistry: Reviews of Current Trends J Leszczynski Vol. 4 Computational Chemistry: Reviews of Current Trends J Leszczynski Vol. 5 Computational Chemistry: Reviews of Current Trends J Leszczynski Vol. 6 Computational Chemistry: Reviews of Current Trends J Leszczynski Vol. 7 Computational Chemistry: Reviews of Current Trends J Leszczynski World Scientific Home WorldSciNet Imperial College Press World Scientific Publishing Updated on 17 March 2003

97. COMPUTATIONAL CHEMISTRY: REVIEWS OF CURRENT TRENDS 6 computational chemistry REVIEWS OF CURRENT TRENDS edited by Jerzy Leszczynski(Jackson State University, USA) There are strong indications that, in the 21st http://www.wspc.com/books/chemistry/4734.html

Home Browse by Subject Bestsellers New Titles ... Browse all Subjects Search Keyword Author Concept ISBN Series New Titles Editor's Choice Bestsellers Book Series ... Computational Chemistry: Reviews of Current Trends - Vol. 6 COMPUTATIONAL CHEMISTRY: REVIEWS OF CURRENT TRENDS edited by Jerzy Leszczynski (Jackson State University, USA) There are strong indications that, in the 21st century, computational chemistry will be a prime research tool not only for the basic sciences but also for the life and materials sciences. Recent developments in nanotechnology allow us to detect a layer of single atoms. Researchers are able not only to image but also to manipulate molecules and atoms. It does not take much imagination to realize that before performing such a task on a real system it is much easier and faster to study models on computers. That is the aim of this volume — it provides up-to-date reviews which cover representative areas of computational chemistry. Contents: 15 Years of Car–Parrinello Simulations in Physics, Chemistry and Biology (U Rothlisberger) Methods of Combined Quantum/Classical (QM/MM) Modeling for Large Organometallic and Metallobiochemical Systems (I B Bersuker) Turning Point Quantization and Scalet–Wavelet Analysis (C R Handy) Readership: Graduate students and researchers in computational chemistry.

98. Medicinal And Computational Chemistry Job Market Computational Chemist, Texas, Seeking to fill a position in computationalchemistry to further strengthen our rational drug design http://medicine.jobmart.com/Jobs/

Christopher Lozinski , Telephone: (510) 795 6086, MedicinalChemists@jobmart.com Login Jobs (RSS feed) What is RSS? Title Location Job Description Manager (QA Validations) Ahmnabad The Job: Monitors the implementation of validation protocols and documents such that the manufacturing Manager (Analytical Development) Ahmedabad The Job: The incumbent shall be responsible for developing analytical tools for characterization and Vice President (Technical) Ahmedabad Ahmedabad Vice President (ANDA) Ahmedabad The Job: A team leader with independence to act as the Ambassador of the company, directly reporting Pharmacists (Retail) Gurgaon (Haryana) The suitable candidates would be B.Pharm / D.Pharm with an experience range of 3 to 15 years, substantial PKDM Study Director Maryland Study Directory PKDM Our client seeks an experienced Study Director to lead high visibility PKDM Chief Scientific Officer Bangalore The person should be able to manage the complete science function of the firm in the following areas Post doc University of Liege, BELGIUM

99. Theoretical And Computational Chemistry - Cambridge University Press Related subjects. Atomic Chemical Physics. Search. Theoretical and ComputationalChemistry. Cambridge all you need to know. Highlight titles. http://publishing.cambridge.org/stm/chemistry/theoretical/

Home Chemistry Theoretical and Computational Chemistry Theoretical and Computational Chemistry ... Resources New titles email For news of new titles in Chemistry Related subjects Search Theoretical and Computational Chemistry Cambridge ... all you need to know Highlight titles An Introduction to Theoretical Chemistry Jack Simons Textbook on modern theoretical chemistry suitable for advanced undergraduate or graduate students. Hardback ( Paperback Valence Bond Methods Gordon A. Gallup This book focuses on ab initio valence bond theory. Principles of Quantum Mechanics Donald D. Fitts Graduate-level text in quantum mechanics for chemists and chemical physicists. ‘What makes the text stand out from the crowd? First, the firmly positioned development of wave mechanics based on a thorough discussion of wave packets in the first chapter. Second, I would identify the rigour and completeness with which the generally standard and conventional problems are presented Instructors who favour rigour and completeness could well find this text attractive for their courses.’The Times Higher Education Supplement Paperback ( Hardback How to Use Excel® in Analytical Chemistry Robert de Levie Advanced chemistry textbook on use of spreadsheets in analytical chemistry.

100. PERFORMANCE Of VARIOUS COMPUTERS In COMPUTATIONAL CHEMISTRY PERFORMANCE of VARIOUS COMPUTERS in computational chemistry. Martyn F. Guest,Computational 4. computational chemistry KERNELS. One of the crucial http://www.dl.ac.uk/CFS/benchmarks/compchem.html

PERFORMANCE of VARIOUS COMPUTERS in COMPUTATIONAL CHEMISTRY Martyn F. Guest, Computational Science and Engineering Department, CCLRC Daresbury Laboratory, Daresbury, Warrington WA4 4AD, Cheshire, UK January 2003 Contents ABSTRACT 1. INTRODUCTION 2. The SPEC BENCHMARKS 2.1 SPEC CPU2000 Benchmarks ... Table 16. APPENDIX: Machine Configurations under Evaluation. ABSTRACT This report compares the performance of a number of different computer systems using a variety of software from the discipline of computational chemistry. The software includes matrix operations, a variety of chemistry kernels from quantum chemistry and molecular dynamics and a set of twelve quantum chemistry (QC) calculations and six molecular dynamics (MD) simulations. The QC calculations have been carried out using the GAMESS-UK electronic structure code, the MD calculations using the DL_POLY molecular dynamics program. The comparison involves approximately one hundred and fifty computers, ranging from vector supercomputers such as the NEC SX-5 to scientific workstations from HP/Compaq, IBM, Silicon Graphics and SUN, and both IA32- and IA64-CPUs from Intel and AMD. 1. INTRODUCTION

Page 5     81-100 of 137    Back | 1  | 2  | 3  | 4  | 5  | 6  | 7  | Next 20