An index to work in the area of computer simulation of solids and liquids.

The links on this page were last checked on January 15 2004

This list is subdivided into the following areas

• General archives and mailing lists
• Conference Listings
• Groups in the UK carrying out simulation work
• UK groups sorted by subject matter
• Groups in Europe carrying out simulation work
• Groups in other countries carrying out simulation work
• Simulation Packages
• Examples of simulation work and electronic publications
• Graduate Courses

General archives and mailing lists

• Some chemical mailing lists of interest to the CCP5 community.
  • Physical Sciences Information Gateway PSIgate

  • Computational Chemistry List Information from mailing list and program archive, all aspects of computational chemistry. Includes archive of software, conferences and other information and list of links to other sites.

  • molecular-dynamics-news Relates to dynamics of molecules and molecular collision processes rather than condensed matter simulations.

  • Water Science Homepage

• Molecular Monte Carlo
  Resources and links to groups carrying out research in this area, maintained by the Department of Chemistry, Cooper Union, New York.

• Molecular modelling subgroup of the Industrial Affairs Division of the Royal Society of Chemistry

• Molecular Graphics and Modelling Society

• EMLG: European Molecular Liquids Group

• PhysicsWeb
  The Internet Pilot to Physics

• Chemistry: Links for Chemists

• CPC International Program Library

• Eprint archive
  USA site
  Mirrors
  
  • UK
  • Australia
  • Brazil
  • China
  • France
  • Germany
  • India
  • Israel
  • Italy
  • Japan
  • Russia
  • South Korea
  • Spain
  • Taiwan

• UK Computational Chemistry Working Party

Links to conference listings in the areas of Chemistry and Physics

• Physicsweb: Physics Conferences, Workshops and Summer Schools

• NATO Science Program

• ESF Physical and Engineering Sciences Conferences

• Gordon Conference Listings

• Royal Society of Chemistry. Faraday discussions

• The Abdus Salam International Centre for Theoretical Physics , Trieste, Italy
  2004 Scientific Calendar

• Les Houches Physics School

Groups in the UK carrying out simulation work

• University of Bath
  
  • The Physical Chemistry Solid State Research Group
    
  • Physics
    • Bath semiconductor device modelling group page
    • Nigel Wilding

• Queen's University Belfast Atomistic Simulation Group

• University of Birmingham, Department of Chemistry
  
  • Professor Kenneth Harris
    
  • Dr Roy L Johnston

• University of Bristol
  • Department of Chemistry
    • Computer Modelling of Molecules and Solids Dr. N. L. Allan
    • Jeroen van Duijneveldt
  • Polymer Physics Group Dr. S. Hanna

• Cambridge University
  
  • Chemistry
    • Professor Jean-Pierre Hansen
    • Ard A. Louis
    • Dr I. R. McDonald
    • Michiel Sprik
    • Dr Anthony J. Stone
    • Dr David J. Wales
  • Materials Science and Metallurgy
    • Dr James Elliott
      
    • Professor A. Windle.
  • Mineral Sciences Computational studies. M. Dove
  • Physics (Cavendish Laboratory)
    Theory of Condensed Matter Group
    Polymers and Colloids Group
    

• U.K. Car-Parrinello consortium

• University of Cardiff Department of Chemistry. Dr. D. Willock

• Cranfield University Centre for Materials Science and Engineering (CMSE). Dean C. Sayle

• University of Durham Department of Chemistry, Dr. Mark R. Wilson

• University of Edinburgh.
  • Department of Chemistry Dr. Philip J. Camp
  • Department of Physics & Astronomy Condensed Matter Group

• University of Essex Biological Sciences (Computational Chemistry). Dr. C. Reynolds

• University of Exeter Department of Physics. R. Jones

• Glasgow
  • University of Glasgow Department of Chemistry. Dr. D.N.J. White

  • University of Strathclyde The Department of Chemical and Process Engineering

• Heriot-Watt University
  • Department of Mechanical and Chemical Engineering.
  • Dr. G.B. Thomson

• University of Keele
• Chemistry Department Dr. R.A. Jackson

• University of Kent School of Physical Sciences
  • Professor J.G. Powles
  • Dr. P.J. Lindan

• IRC in Polymer Sciences, Leeds Polymer Physics - Theory

• University of Leicester Department of Mathematics and Computer Science. Professor Ben Leimkuhler

• University of Liverpool
  • Chemistry Department
    • Professor Stephen Holloway
    • Dr Kathleen Johnson
    • Prof. Moti Lal
  • Leverhulme Centre for Innovative Catalysis

• London
  • Cancer Research UK Dr. Graham Smith
  • Birkbeck Crystallography Mainly crystallography.
    

  • Imperial College
    
    • Department of Chemistry.
      • Fernando Bresme
      • David Nicholson
      • Nick Quirke
    • Department of Mathematics Prof. Sebastian Reich
    • Department of Materials Atomistic Simulation Group

  • Institute of Pharmaceutical Innovation, University of Bradford. Dr J A Anwar

  • University College London
    
    • Department of Chemistry
      
      • Centre for Theoretical and Computational Chemistry
        
      • Prof C.R.A. Catlow
        
      • Prof P. Coveney
        
      • Prof Sally Price
        
      • Dr Dewi Lewis

    • Condensed Matter and Materials Physics
      • Prof. Mike Gillan
      • Dr. John Harding

    • Geological sciences. Crystal and Mineral Physics. Professor G. D. Price

• Loughborough University Department of Mathematical Sciences.

• Manchester
  • University of Manchester.
    • Computational and Theoretical Chemistry
      • Dr. N.A. Burton
      • Dr. A.J. Masters
    • Department of Earth Sciences Dr Michele Warren

  • University of Manchester Institute of Science and Technology
    • Physical Chemistry. JHR Clarke, Professor of Computational Chemistry
      NEWRUP Home Page (New Routes to Understanding Polymer Materials)
    • Manchester Materials Science Centre Professor R.F. Stepto

  • Manchester Metroplitan University Prof. M.P. Neal

• University of Nottingham Department of Chemistry. Dr. R. Wheatley

• University of Oxford
  
  • Structural Bioinformatics & Computational Biochemistry Dr. M.S.P. Sansom
  • Department of earth sciences
    • Desmond McConnell
  • Department of Materials
    • The Materials Modelling Laboratory
  • Department of Physical Chemistry
    • Prof. P.A. Madden
    • Dr. P.J. Grout
  • Theoretical Physics: Julia Yeomans

• University of Reading
  • Department of Chemistry Computational Chemistry and Modeling Group.
  • J.J. Thomson Physical Laboratory
    • Theory of condensed matter
    • Polymer Physics

• The Royal Institution of Great Britain Davy Faraday Research Laboratory.

• St. Andrew's University. Department of Chemistry Dr William C. Mackrodt

• Sheffield
  • Sheffield Hallam University Materials Modelling Group
    

  • University of Sheffield
    • Department of Chemistry. Dr. M. Grayson
    • Department of Chemical and Process Engineering Dr Peter Styring
    • Department of Engineering materials Dr. K.P. Travis
    • Department of Physics Dr Doug Cleaver

• Southampton
  • J.W.Essex Computer Simulation of Biomolecular Systems
  • The Southampton Liquid Crystal Institute

• University of Strathclyde Physics and Applied Physics. K. Wynne

• University of Surrey
  
  • Department of Chemistry
    • M.S. Islam
    • D. Heyes
  • School of Engineering
    Ugur Tüzün
  • Solid State Devices and Ion Beam Technology Research Group Molecular dynamics of particle surface interactions

• University of Sussex School of Chemistry, Physics and Environmental Science. M. I. Heggie

• University of Warwick
  • Department of Chemistry Dr. P. M. Rodger
  • Department of Physics Molecular Simulation
    Mike Allen

• University of York York Structural Biology Laboratory. Dr Leo S D Caves

Groups in Europe carrying out simulation work

• Aalborg University
  Per Stoltze ARTwork software.

• Universitat de Barcelona Fisica Fonamental

• University of Bayreuth Bayerisches Geoinstitut

• Berlin
  • Humboldt University Berlin Department of Chemistry. Quantum Chemistry. (Professor J. Sauer)

  • Technische Universität Berlin INSI Physical and Theoretical Chemistry

• University of Bielefeld Theoretical Physics. Prof. Friederike Schmid

• University of Bologna Prof. C. Zannoni

• University College of Borås Dr Peter Ahlström

• University of Bordeaux Laboratoire de Spectroscopie Moleculaire et Cristalline

• International University Bremen Physical Chemistry. Florian Müller-Plathe

• Université Libre de Bruxelles
  • Center for Nonlinear Phenomena and Complex systems
  • Challenges in Molecular Simulation ESF programme.
  • UCMB group. Biomolecular modelling.

• University of Darmstadt Computational Chemistry.

• University of Dortmund Computational Physical Chemistry

• Trinity College Dublin Department of Chemistry. Dr Graeme Watson

• Heinrich-Heine-Universität Düsseldorf Institut für Theoretische Physik II. Prof. Dr. H. Löwen

• Eindhoven University Schuit Institute of Catalysis. Theoretical Chemistry Group.

• Center for Scientific Computing, Espoo, Finland Computational Chemistry

• Gotenborg University Physical Chemistry department

• Universitat Greifswald Institut fuer Chemie und Biochemie. Professor Walter Langel

• University of Groningen Molecular Dynamics Group (Dr. A. Mark) Laboratory of Biophysical Chemistry
  Dr. H.J.C. Berendsen

• Heidelberg
  • EMBL Structural Biology. Dr. R. Wade
  • Universität Heidlberg IWR. Biomolecular Computing

• Research Center Juelich Central Institute for Applied Mathematics.

• Technical University of Denmark, Lyngby Centre for Atomic-Scale Materials Physics

• Lyon
  • CECAM Centre Européen de Calcul Atomique et Moléculaire, Lyons
  • Université Claude Bernard-Lyon I Département de Physique des Matériaux. Professor Jean-Louis Barrat.

• Universität zu Köln. Institut für Physikalische Chemie.
  • Prof. Dr. U. K. Deiters
  • Thomas Kraska

• University of Lund
  • Department of Physical Chemistry 1. Statistical Mechanical Simulation of Complex Liquids. Dr. Per Linse
  • Department of Theoretical Chemistry Statistical Mechanics Group.

• Univ. Complutense (Madrid) Chemical Physics Department.
  • J.L.F. Abascal
  • Juan Jose Freire

• Mainz
  • Johannes-Gutenberg-University of Mainz Condensed Matter Theory Group
    
  • Max-Planck-Institut fuer Polymerforschung
    • Polyelectrolyte Group Espresso software

• Università di Milano-Bicocca Dipartimento di Scienza dei Materiali. Prof. Gianfranco Pacchioni

• Université de Nancy Laboratoire de Chimie théorique

• Odense
  • Odense University. Department of Information Technology. John Perram
  • University of Southern Denmark Center for Biomembrane Physics

• CNRS Orléans, France Centre de Biophysique Moléculaire
  Prof. G. Kneller
  The Molecular Modelling Toolkit

• The University of Oulu Biocomputing. Dr. A.H. Juffer.

• Paris
  • Université Pierre et Marie Curie Laboratoire de Physique Theorique des Liquides

• Poznan, Poland. A. Mickiewicz University Institute of Physics

• Universidade do Porto Departamento de Química.
  Professor D.S. Cordeiro.

• University of Rome La Sapienza. Department of Chemistry.
  • Professor Alfredo Di Nola
  • Professor Franco A. Gianturco

• University of Sassari DISAABA

• Stockholm University Division of Physical Chemistry. Arrhenius Laboratoty. Alexander Lyubartsev

• Max-Planck-Institute Stuttgart
  Dr. P. Gumbsch

• Universitat Rovira i Virgili, Tarragona
  • Complex Systems. Dr. Allan Mackie
    
  • Interfaces and Polymers Dr. Josep Bonet Avalos

• Chemical Process Engineering Research Institute. Thessaloniki, Greece. Aerosol and Particle Technology Dr. A.G. Konstandopoulos

• University of Twente Computational Dispersion Rheology

• Utrecht University
  • Centre for biomolecular research. NMR Spectroscopy. A. Bonvin

• University of Vienna Institute of Experimental Physics
  Prof. F. Vesely

• ETH Zuerich
  • Swiss Center for Scientific Computing M. Parrinello
  • Laboratory of Physical Chemistry. W.F. van Gunsteren
  • Mineralogy and Petrology, Geochemistry Group. Dr.T. Driesner
  • Institute of Polymers
    Martin Kröger

• University of Zuerich Biocomputing & Modeling

Groups in other countries carrying out simulation work

• Alfred University. School of Ceramic Engineering and Materials Science. Dr. Alastair N. Cormack

• Ames Laboratory MD of materials (metals), phase changes and free energy calculations. Also parallel computing software.

• NIH, Bethesda, Maryland
  • Computational structural biology
  • Center for molecular modeling
  • Laboratory of Structural Biology Computational Chemistry/Molecular Modeling Group. Tom Darden

• University of Boston
  • Department of Chemistry D. Coker
    
  • Centre for Polymer Studies which contains some educational material.

• Brigham Young University Chemical Engineering.
  R.L. Rowley

• Brown Condensed Matter Theory Group.

• The University of Calgary Department of Biological Sciences. Dr. H.J. Vogel

• University of California Davis. Department of Applied Science. Niels Grønbech Jensen

• University of California Los Angeles
  Theoretical Physical Chemistry
  • E. A. Carter
  • D. Kivelson

• University of California San Diego. Chemistry Department. The McCammon Research Group

• San Jose California IBM Almaden Research Centre.

• Caltech Materials and Process Simulation Center Home Page

• Australian National University, Canberra. ANU RSC Liquid State Chemical Physics Group Home Page. Professor Denis J. Evans
  NEMD Program

• University of Cape Town Department of Chemistry. K.J. Naidoo

• University of Chicago Department of Chemistry. Prof. R. Stephen Berry

• Columbia
  • Department of Chemistry Bruce J. Berne

• Cornell University School of Chemical Engineering.
  • P. Clancy.

• Dalhousie University Department of Chemistry. Peter Kusalik

• Florida Atlantic University. Department of Physics Professor L. Wille

• Harvard University Department of Chemistry Professor M. Karplus. CHARMM program

• Himeji Institute of Technology Department of Chemical Engineering

• University of Houston Physical Chemistry. B. Montgomery Pettitt:

• University of Illinois at Urbana-Champaign Beckman Institute, Theoretical Biophysics Group

• Los Alamos National Laboratory
  • Condensed Matter and Statistical Physics Theoretical Division
  • Arthur F. Voter's Home Page

• Universidad Autonoma Metropolitana-Iztapalapa, Mexico Department of Chemistry. Professor Jose Alejandre

• University of Michigan
  • Chemical Engineering Sharon C. Glotzer
  • Materials Science and Engineering John Kieffer
  • Department of Physics Professor F. Nori

• Moscow
  Institute of Mathematical Problems of Biology Molecular Dynamics Group. Dr. N.K. Balabaev

• Nagoya University Theoretical Chemistry

• NASA AMES Biomolecular and Cellular Modeling Program

• New York University Prof. Mark E. Tuckerman. (Department of Chemistry and Courant Institute of Mathematical Sciences)

• Mount Sinai School of Medicine Dept. of Physiology and Biophysics
  M. Mezei
  Software

• North Carolina State University. Department of Chemical Engineering
  • Gubbins Group Home Page
    Professor Keith Gubbins
  • Statistical Thermodynamics Group Homepage
    Carol K. Hall

• IBM Watson Research Centre, New York Dr. Jerry Tersoff

• Kyoto University Department of Physics. Ryoichi Yamamoto

• Oak Ridge National Laboratory
  • Centre for computational sciences
  • Aqueous Chemistry and Geochemitry Group Ariel Chialvo

• University of Western Ontario Department of Chemistry. Styliani Constas

• Pacific North West Laboratory Jim Rustad

• University of Pennsylvania. Chemistry Department.
  • Professor Michael L. Klein
  • Dr. Leonor Saiz

• Penn State University
  
  • Department of Aerospace Engineering (L.N. Long)
    Molecular Dynamics Simulation of Droplet Evaporation
    
  • Department of Chemistry B. Garrison

• Princeton University.
  • Department of Chemical Engineering. A.Z. Panagiotopoulos
  • Materials Institute David J. Srolovitz

• RIKEN Dr Kholmirzo Kholmurodov

• University of Sao Paulo Laboratory of Computational Biophysical Chemistry

• Sandia National Labs Massively Parallel Computing Research Laboratory
  Geochemistry Department Randall T. Cygan

• Washington University in St. Louis Department of Chemistry. Lev Gelb

• State University of New York, Buffalo Dave Kofke

• University of Syracuse, New York. Northeast Parallel Architectures Centre.
  List of algorithms in high performance FORTRAN

• Swinburne University of Technology. Computer Simulation and Physical Applications Group. Richard Sadus
  Billy Todd

• The University of Tokyo Department of Mechanical Engineering

• University of Utah
  
  • Department of Materials Science & Engineering Grant D. Smith
  • Theoretical Chemistry Dr. Greg Voth

• Vanderbilt University Chemical Engineering. Professor Peter T. Cummings

• Wake Forest University Department of Physics. Professor W.C. Kerr

• Yale University Chemistry Department. W. L. Jorgensen Group

• Yamaguchi University Department of Physics, Biology and Informatics

Simulation Packages

• A comprehensive list may be found on the pages of Network Science Corporation here

Specific items (preprints, reports etc.)

• Statistical Mechanics of NonEquilibrium Liquids
  by Denis J. Evans and Gary P. Morriss
  Academic Press, London 1990, Theoretical Chemistry Monograph Series.
  This book is no longer available from Academic Press. The authors therefore provide a web version of the book.
  

• Review of N-body particle simulation methods Cosmological/gravitational background

• Work produced at or in connection with NCSA
  Documents in the Digital Information System

Graduate Courses

• Cambridge University MPhil Modelling of Materials

• Oxford University Master of Science in Theoretical Chemistry