61. Www.shodor.org/compchem/ Intro to CompChemIntroduction to computational chemistry. Table of Contents. http://www.shodor.org/compchem/

The Site Has Changed! The original Computational Science for Chemistry Educators course is being updated and replaced. Please update your bookmarks. You will be redirected shortly. To go there immediately, you can click here

62. FORTRAN Archive of Fortran codes. http://www.ccl.net/cca/software/SOURCES/FORTRAN/index.shtml

http://www.ccl.net/cca/software/SOURCES/FORTRAN/index.shtml CCL FORTRAN FORTRAN Columbus DeFT EHT ... unimol Name Last modified Size Description Columbus 14-Feb-2000 06:47 DeFT 14-Feb-2000 06:47 EHT 14-Feb-2000 06:47 Lebedev-Laikov-Grids 13-Apr-2000 13:39 MOIL-View 14-Feb-2000 06:47 MindTool 14-Feb-2000 06:47 MindToolOld 14-Feb-2000 06:47 VMD-molviz 14-Feb-2000 06:47 XDRAW 14-Feb-2000 06:47 allen-tildesley-book 14-Feb-2000 06:47 basis-sets 14-Feb-2000 06:47 chelpg 14-Feb-2000 06:47 chelpg-rot-inv 14-Feb-2000 06:47 conpuc 14-Feb-2000 06:47 coordinates 14-Feb-2000 06:47 drawcrys 14-Feb-2000 06:47 fit-any-function 14-Feb-2000 06:47 fitest 14-Feb-2000 06:47 freeread 14-Feb-2000 06:47 14-Feb-2000 06:47 hingefind 14-Feb-2000 06:47 internal-to-XYZ 14-Feb-2000 06:47 internal-to-cartesian 14-Feb-2000 06:47 mobosol 14-Feb-2000 06:47 molden 14-Feb-2000 06:47 14-Feb-2000 06:47 14-Feb-2000 06:47 14-Feb-2000 06:47 moplot 14-Feb-2000 06:47 14-Feb-2000 06:47 14-Feb-2000 06:47 nbo 14-Feb-2000 06:47 14-Feb-2000 06:47 ortep 14-Feb-2000 06:47 14-Feb-2000 06:47 resp 14-Feb-2000 06:47 sibfa 14-Feb-2000 06:47 simplex 14-Feb-2000 06:47 solvate 14-Feb-2000 06:47 string-library 14-Feb-2000 06:47 uncmin 14-Feb-2000 06:47 unimol 14-Feb-2000 06:47 CCL Home Page FORTRAN Raw Version of this page Modified: Thu Apr 13 17:40:13 2000 GMT Page accessed 24427 times since Sat Apr 17 21:23:40 1999 GMT

63. Computational Chemistry @ TCD Moderatorship in. computational chemistry. A general description of computational chemistry and Physics and the courses is avilable here. Course details http://www.tcd.ie/Chemistry/Computational/

Moderatorship in Computational Chemistry The Departments of Chemistry and Physics at Trinity College began teaching undergraduate degree courses in Computational Chemistry and Computational Physics in 1997. These are designed for people who wish to acquire a degree in Chemistry or Physics as well as to learn the skills which are necessary to work in scientific computing. These additional skills will benefit graduates greatly as they seek employment in industry or opportunities to study for a higher degree. The importance of the computing skills being taught in these courses has been recognised by the Irish Government and the course has won funding from the Higher Education Authority Advanced Skills Programme. This course is funded by the Irish government under the National Development Plan 2000-2006 and aided by the European Social Fund (ESF) under the 2000-2006 Community Support Framework (CSF)." A general description of Computational Chemistry and Physics and the courses is avilable here Course details : In the Freshman years , the Computatonal Chemistry and Computational Physics students are taught together.

64. 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 June 2004 Contents ABSTRACT 1. INTRODUCTION 2. The SPEC BENCHMARKS 2.1 SPEC CPU2000 Benchmarks ... Table 25. 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

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66. 2nd. EUROPEAN SCHOOL ON COMPUTATIONAL CHEMISTRY, REACTION AND MOLECULAR DYNAMICS Translate this page http://www.qf.ub.es/2escrmd/

67. MadMax Optics - FMM Toolbox™ For MATLAB© Provides robust, fast, and highorder accurate solvers for a core set of partial differential equations - including the Laplace, Poisson and modified Helmholtz equations. free These arise throughout classical and modern physics, in areas such as electrostatics, magnetostatics, incompressible flow, astrophsyics, and computational chemistry. http://www.madmaxoptics.com/technology/products/FMMToolbox.asp

2D Toolbox Version 1.02 - Full release now available! Faster Software for Computational Physics THE FAST MULTIPOLE METHOD (FMM) A new generation of software for partial differential equations. The amount of work scales linearly with the number of unknowns and the user can control the desired precision. PRODUCT DESCRIPTION Named one of the "Top Ten Algorithms of the Century" by Computing in Science and Engineering Magazine! (Jan/Feb 2000) Our solvers are flexible, easy to use, and easy to integrate into your software. All we need is the data defining the problem - you get the solution at any set of locations you choose. No grid generation is required, saving you both time and effort. PARTICLE INTERACTIONS FMMCOUL FMMDEBYE Computes electrostatic fields at any set of target locations due to a charge and dipole distribution you provide. Obtains results in O(N) time for N sources and targets.

68. Master's Degree In Computational Chemistry - Index Master s degree and Graduate Diploma in computational chemistry via the internet. Important Announcement. It is with some regret, that http://www.smps.ntu.edu.au/msc/

Master's degree and Graduate Diploma in Computational Chemistry via the internet Important Announcement. It is with some regret, that we announce that the M Sc in Computational Chemistry and Graduate Diploma in Computational Chemistry will no longer be offered from any of the participating universities from 2002. No new students will be admitted into the course from the beginning of 2002. Existing students will be fully supported in completing the course. The prime reason is that two of the staff involved are approaching retirement and we want to ensure that all students in the program can complete their studies. To do this it was necessary to stop the student intake in the very near futurefrom the beginning of this year. We leave the rest of this site up for the benefit of existing students and for general interest. The Masters course involves work using the web at the student's home site, followed by a short research project. The Graduate Diploma course is identical with the exclusion of the research project. History and Staff Involved.

69. 13th Conference On Current Trends In Computational Chemistry (CCTCC) We are pleased to announce and to invite you to attend the 13 th Conference on Current Trends in computational chemistry (CCTCC). http://cctcc.ccmsi.us/

We are pleased to announce and to invite you to attend the 13 th Conference on Current Trends in Computational Chemistry ( CCTCC ). This symposium, organized by Jackson State University , covers all areas of computational chemistry as well as quantum chemistry. This year the 13 th CCTCC will be held at the Jackson Hilton Hotel The format consists of a series of (invited) plenary lectures and poster presentations on Friday and Saturday covering applications as well as theory. As suggested by Professor Pople, two years ago we inaugurated a new tradition for the second decade of our conferences. Starting with the 11 th CCTCC each meeting is featuring a talk named after eminent computational chemists. This year the third presentation in this series will be given by Dr. Peter Pulay from the University of Arkansas. The 13 th Conference will also feature another talk given in the ancillary Noble Lecture Series. The lectures in this series are presented in a relaxed, after-dinner atmosphere by the noble speakers and are devoted to noble scientific events and people. As such, it is an exceptional lecture to the conference and, contrary to the regular talks, might not necessarily report any Current findings. This year the talk will be delivered by Istvan Hargittai from Budapest University of Technology and Economics, Hungary. We are planning to publish extended abstracts (up to four pages each) of all invited talks and poster presentations. Original scientific contributions will be published in a special issue of the International Journal of Quantum Chemistry. Manuscripts for inclusion in the special issue should be submitted in triplicate upon arrival at the registration desk. Submitted papers will be subject to the journal's standard referee procedures.

70. Schrödinger Schrodinger, Inc., a software company committed to the development of highly refined and efficient software to solve electronic structure and computational chemistry problems including the Jaguar quantum chemistry package and the MacroModel molecular mechanics package. http://www.schrodinger.com

What's New Nature Reviews Drug Discovery highlights Glide Other News and Events Our innovative science is delivered through leading-edge computational chemistry and biology simulation software that runs on state of the art systems including Linux. Our software and related services provide solutions that aid drug discovery research by simplifying and accelerating the discovery process. Product Information Unix / Linux FirstDiscovery Glide ... Privacy Practices

71. Commodity Cluster Computing For Computational Chemistry DHPC Technical Report DHPC073. Commodity Cluster Computing for computational chemistry. 3. System Requirements for computational chemistry. http://www.dhpc.adelaide.edu.au/reports/073/html/dhpc-073.html

DHPC Technical Report DHPC-073 Commodity Cluster Computing for Computational Chemistry K.A. Hawick , D.A. Grove , P.D. Coddington M.A. Buntine Department of Computer Science, University of Adelaide, Adelaide, SA 5005, Australia Department of Chemistry, University of Adelaide, Adelaide, SA 5005, Australia khawick@cs.adelaide.edu.au, mark.buntine@adelaide.edu.au 21 January 2000 Keywords: Computational chemistry, Beowulf cluster, cluster computing, parallel computing, performance benchmarks Outline: Abstract 1. Introduction 2. Beowulf Clusters 3. System Requirements for Computational Chemistry ... References Abstract: Access to high-performance computing power remains crucial for many computational chemistry problems. Unfortunately, traditional supercomputers or cluster computing solutions from commercial vendors remain very expensive, even for entry level configurations, and are therefore often beyond the reach of many small to medium-sized research groups and universities. Clusters of networked commodity computers provide an alternative computing platform that can offer substantially better price/performance than commercial supercomputers. We have constructed a networked PC cluster, or Beowulf, dedicated to computational chemistry problems using standard ab initio molecular orbital software packages such as Gaussian and GAMESS-US.

72. Computational Chemistry - Wikipedia, The Free Encyclopedia computational chemistry. From Wikipedia, the free encyclopedia. It is also sometimes used to cover the areas of overlap between computer science and chemistry. http://en.wikipedia.org/wiki/Computational_chemistry

Computational chemistry From Wikipedia, the free encyclopedia. Computational chemistry is the branch of theoretical chemistry whose major goals are to create efficient computer programs that calculate the properties of molecules (such as total energy, dipole moment, vibrational frequencies) and to apply these programs to concrete chemical objects. It is also sometimes used to cover the areas of overlap between computer science and chemistry. In theoretical chemistry chemists and physicists together develop algorithms and computer programs to allow precise predictions of atomic and molecular properties and/or reaction paths for chemical reactions. Computational chemists in contrast mostly "simply" use existing computer programs and methodologies and apply these to specific chemical questions. There are two different approaches in this: computational studies can be carried out in order to find a starting point for a laboratory synthesis; computational studies can be used to explore the reaction mechanisms and explain observations on laboratory reactions. There are several major areas within this topic: The computational representation of atoms and molecules Approaches to storing and searching data on chemical entities ( Chemical database approaches to identifying patterns and relationships between chemical structures and their properties ( QSPR the theoretical elucidation of structure based on simulation of forces computational approaches to help in the efficient synthesis of compounds computational approaches to design molecules that interact in specific ways with other molecules, especially in

73. Computational Chemistry Links Some resources on computational chemistry. This page contains a few links to some computational chemistry resources that are available on the web. http://www.zyvex.com/nanotech/compChemLinks.html

Some resources on computational chemistry This page contains a few links to some computational chemistry resources that are available on the web. Reviews in Computational Chemistry by Lipkowitz and Boyd is an excellent series of books which does just that. Unlike most review series, it includes introductory and tutorial as well as more advanced material. The World-Wide Web Virtual Library: Chemistry is an excellent starting place to look for any chemistry related information. The Computational Chemistry Archive is more specifically focused on issues surrounding computational chemistry. Infochem has many links to Molecular Modelling Software Chemistry Software and Information Resources of the National HPCC QCPE (The Quantum Chemistry Program Exchange) provides a wide range of computational chemistry software, often free. NetSci's list of molecular modeling software and their computational chemistry page A list of chemistry resources on the internet is maintained at Rensselaer. NIH has a page on molecular modeling and has a guide to software. An online-text which discusses aspects of quantum mechanics, the

74. Computational Chemistry computational chemistry. References. CACTVS en; computational chemistry Archives; computational chemistry Center in Erlangen, Research Facilities en; http://www.chemie.fu-berlin.de/chemistry/index/comp/

Computational Chemistry Please note: Support for this service has been stopped. Use http://www.chemie.de/ instead. Subdirectories References CACTVS [en] Computational Chemistry Archives Computational Chemistry Center in Erlangen, Research Facilities [en] Computational Chemistry Center in Erlangen, Research Topics [en] ... Chemie.DE Chemistry Internet Information Service (under construction) Searchable Chemistry Index Top Level of Hierarchical Chemistry Index

75. CCCBDB Computational Chemistry Comparison And Benchmark Database Compares experimental properties of small gas phase molecules with properties computed using a variety of ab initio methods. http://srdata.nist.gov/cccbdb/

76. Computational Chemistry: Reviews Of Current Trends Biochemistry. computational chemistry. Environmental/ Atmospheric Chemistry. Request for related catalogues. computational chemistry Reviews of Current Trends. 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 April Bestsellers Editor's Choice Nobel Lectures in Chemistry ... Book Series Related Journals Surface Review and Letters (SRL) Chinese Science Bulletin (CSB) Journal of Theoretical and Computational Chemistry (JTCC) Chemistry Journals Related Links World Scientific Home Imperial College Press Join Our Mailing List Request for related catalogues Computational Chemistry: Reviews of Current Trends To contribute to this book series, contact editor@worldscientific.com 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 Vol. 8

77. COMPUTATIONAL CHEMISTRY: REVIEWS OF CURRENT TRENDS 8 computational chemistry REVIEWS OF CURRENT TRENDS edited by Jerzy Leszczynski (Jackson State University, USA) The gap between experimental objects and http://www.wspc.com/books/chemistry/5429.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. 8 COMPUTATIONAL CHEMISTRY: REVIEWS OF CURRENT TRENDS edited by Jerzy Leszczynski (Jackson State University, USA) The gap between experimental objects and models for calculations in chemistry is being bridged. The size of experimental nano-objects is decreasing, while reliable calculations are feasible for larger and larger molecular systems. The results of these calculations for isolated molecules are becoming more relevant for experiments. However, there are still significant challenges for computational methods. This series of books presents reviews of current advances in computational methodologies and applications. Chapter 1 of this volume provides an overview of the theoretical and numerical aspects in the development of the polarizable continuum model (PCM). Chapter 2 demonstrates a multiplicative scheme used to estimate the properties of two- and three-dimensional clusters from the properties of their one-dimensional components. Chapter 3 discusses the application of ab initio methods for a reliable evaluation of the characteristics of hydrogen-bonded and van der Waals complexes.

78. ITP: Computational Chemistry Roadmap Summary Identifies future scientific challenges in computational chemistry from the perspective of the U.S. chemical industry. http://www.oit.doe.gov/chemicals/visions_compchemistry.shtml

Computational Chemistry Roadmap Summary An electronic copy of the roadmap can be downloaded ( PDF 469 KB Download Acrobat Reader Order the roadmap from the ITP Clearinghouse at 1-800-862-2086 - or - Order the roadmap from the Council for Chemical Research Background A series of workshops were held to identify problems with existing computational packages and challenges faced by the chemical process industry in modeling specific chemical systems. The Council of Chemical Research (CCR) lead the effort with support from industry and the Department of Energy's Office of Industrial Technologies (OIT). Representatives attended the workshops from the chemical, petroleum, and computer (both software and hardware) industries, industry trade organizations, federal agencies, and the national laboratories. The Computational Chemistry Roadmap presents the priorities identified by workshop participants. Vision Linkage Goals Increase speed of performance by 2 or 300,000 Quantum scale achieve 0.2 kcal/mole accuracy for 20-30 heavy atom systems, and 1-2 kcal/mole accuracy for larger systems Atomistic scale routinely address systems of 1 million atoms/1000 angstroms Meso scale predict continuum properties on scales as large as 10,000 nanometers with accuracy similar to atomistic level calculations

79. C&EN 970512 - Computational Chemistry Impact May 12, 1997. Copyright © 1997 by the American Chemical Society. computational chemistry 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."

80. Jerome Baudry's Page. Molecular Modeling, Drug Design Applications of molecular modeling and computational chemistry to biophysics of large, integrated biosystems. http://www.ks.uiuc.edu/~jerome/

Jerome Baudry Our research IN THE NEWS Present position: Senior Research Scientist School of Chemical Sciences Computer Applications and Network Services Noyes Lab, Room 150 University of Illinois at Urbana-Champaign e-mail : jerome@scs.uiuc.edu See Resume (updated May 2004) E-mail at Beckman: jerome@ks.uiuc.edu Education: December 1997 : Ph.D., Molecular Biophysics (Tres Honorable avec Felicitations du Jury - summa cum laude). Title : Theoretical study of H-bonded systems : from peptide dynamics to the function of Bacteriorhodopsin Paris-6 University, France. Under supervision of Prof. Jeremy C. Smith and Prof. Paul Vigny. Research Interests: Computational Chemistry, Drug Design and Molecular Modeling of Biomolecules. Functional Genomics/Proteomics: from protein sequence to function and structure. Structure and Function of an integral functional biomolecular unit in its natural environemnt. Free Energy Calculations. Computational drug discovery: Combinatorial library design, diversity/similarity characterization, binding site characterization, virtual docking, QSAR and HT-'Binary'-QSAR. Links to public and private biotech sites.

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