Newsletter index

• Newsletters 41-47
• Newsletters 31-40
• Newsletters 21-30
• Newsletters 11-20
• Newsletters 1-10

Newsletters 41-47

• Number 47 January 2000
• Number 46 October 1998
• Number 45 May 1996
• Number 44 July 1995
• Number 43 February 1995
• Number 42 September 1994
• Number 41 May 1994

Issue 47 is available as HTML and as pdf.

• Number 47 January 2000

  Contents

  HTML
  

  Pdf (650247 Bytes)

  General News

  HTML
  

  Pdf (186465 Bytes)
  

  DL_POLY on the Manchester Cray T3E

  HTML
  

  Pdf (123286 Bytes)
  W. Smith

  Finding of the smallest enclosing cube to improve molecular modeling

  HTML
  

  Pdf (116270 Bytes)
  M. Mezei

  Periodic boundary conditions: when is E_ijE_ji?

  HTML
  

  Pdf (66852 Bytes)
  M. Mezei

  Free Energy Calculations

  HTML
  

  Pdf (75702 Bytes)
  M. Finnis and W. Smith

  EPSRC CCP5 Workshop on Particle Simulation Techniques for Colloids, Pastes and Powders.

  HTML
  

  Pdf (57934 Bytes)
  D. Heyes

  Simulating Clusters and Interfaces

  HTML
  

  Pdf (191105 Bytes)
  R. Johnston and M. Leslie

  New HPC Support Mechanisms in the UK

  HTML
  

  Pdf (69649 Bytes)
  R. Allan

  Cluster-Computing developments in the UK

  HTML
  

  Pdf (153177 Bytes)
  R. Allan, K. Maguire, M. F. Guest

Earlier issues are only available as pdf, the links are to the pdf files.

• Number 46 October 1998

  General News (122412 Bytes)

  RATTLE Recipe For General Holonomic Constraints: Angle And Torsion Constraints (113500 Bytes)

  Ramzi Kutteh

  Point Multipoles in the Ewald Summation (Revisited) (167748 Bytes)

  W. Smith

  Recent additions to the links on the CCP5 WWW pages (58657 Bytes)

  M. Leslie

  Book Review. An Introduction to Computer Simulation Methods: Applications to Physical Systems (2nd. Edition) (50040 Bytes)

  W. Smith

  Molecular Modelling and Neutron Scattering Workshop: Techniques for Large-scale Systems (67694 Bytes)

  W. Smith and B. Gabrys

  Report of the visit by Juerg Hutter (58742 Bytes)

  Report on CCP5 Sponsored Visit by S. Melchionna (June 22 - 30 1998) (45686 Bytes)

  Materials, Microstructures and Simulation -- Abstracts (165117 Bytes)

  Making and Breaking Potentials -- Abstracts (155686 Bytes)

  CCP5 visit of Dennis Rapaport (54848 Bytes)

• Number 45 May 1996

  General News (226242 Bytes)

  The CCP5 Annual Meeting 1995, Advanced Computer Simulation of Materials. ABSTRACTS (231114 Bytes)

  Why the Car-Parrinello Method is too good to leave to the Electronic Structure Theorists (143525 Bytes)

  D. B. Nicolaides

  The Random Walk and the Mean Squared Displacement (135237 Bytes)

  W. Smith and M. J. Gillan

  Some further notes on linear bond angles (80808 Bytes)

  M. Leslie

• Number 44 July 1995

  General News (166203 Bytes)

  The CCP5 Spring school (41469 Bytes)

  M. P. Allen

  Modelling of Localised States in Condensed Matter (206715 Bytes)

  L. Kantorovich

  Singularity-free Treatment of Linear Bond Angles (81825 Bytes)

  F. Müller-Plathe

  A Novel Application for Molecular Dynamics - The Simulation of Powder Flow (213808 Bytes)

  D. M. Heyes, P. A. Langston and U. Tüzün

  Car-Parrinello Simulation Reveals Complex Ions in Liquid Semiconductors (729388 Bytes)

  M. J. Gillan, F. Kirchhoff and J. M. Holender

• Number 43 February 1995

  General News (155915 Bytes)

  A Simpler and More Efficient Formulation of The Cell Multipole Method (82675 Bytes)

  R. Kutteh

  And the rest is chemistry... (48410 Bytes)

  P. Lindan and N. Harrison

  MARVIN: A new computer code for studying surfaces and interfaces (216037 Bytes)

  D. H. Gay and A. L. Rohl

  Computer simulation of liquid crystals on the T3D (63743 Bytes)

  M. Allen, M. Warren, M. Wilson, A. Sauron and W. Smith

  The DL_POLY Project (88916 Bytes)

  W. Smith and T. Forester

  Fourth Liblice Conference on the Statistical Mechanics (95832 Bytes)

  K. Gubbins

• Number 42 September 1994

  The Computer Physics Communications Program Library (30806 Bytes)

  D. Fincham

  How to Derive the Interatomic Potentials needed for Simulation Studies (169849 Bytes)

  R. Grimes and A. Harker

  Cellular Automata and their Applications to Molecular Fluids (97564 Bytes)

  A. Masters and M. Wilson

  Order in Liquids (140133 Bytes)

  D. Cleaver and C. Care

• Number 41 May 1994

  How to optimize Configurational Bias Monte Carlo? Corrections (54648 Bytes)

  Daan Frenkel and Germonda Mooij

  CCP5 information on the Daresbury World Wide Web server (71619 Bytes)

  M. Leslie

  Resolving Torques in Rigid Multicentred Molecules (51363 Bytes)

  W. Smith

  METHODS IN MOLECULAR SIMULATION CCP5 Spring School 11--15 April (46660 Bytes)

  M. Allen

  Report on CCP5-Sponsored Meeting of Liquid Crystal Simulators (63406 Bytes)

  D. Cleaver

  Polarization Effects on Amino-Acid Conformation (30056 Bytes)

  D. A. Mac Dónaill and D. A. Morton-Blake

  Newsletters 31-40

  • Number 40 February 1994
  • Number 39 October 1993
  • Number 38 August 1993
  • Number 37 May 1993
  • Number 36 January 1993
  • Number 35 September 1992
  • Number 34 March 1992
  • Number 33 January 1991
  • Number 32 February 1990
  • Number 31 October 1989

• Number 40 February 1994

  How to optimize Configurational Bias Monte Carlo? (136552 Bytes)

  Daan Frenkel and Germonda Mooij

  A general-purpose MD Code (48236 Bytes)

  K. Refson

• Number 39 October 1993

  Workshop on calculating Pressures from MD simulations

  Calculating the Pressure (115629 Bytes)

  W. Smith

  Surface Stress of Point Charge Lattices (73965 Bytes)

  D. M. Heyes

  Shell Model Simulations (37511 Bytes)

  D. Fincham

  Simulation of bilayers (34950 Bytes)

  M. P. Allen

  The Isotropy of the Pressure in Anisotropic Systems (35105 Bytes)

  A. J. Masters

  DL_POLY: A macromolecular simulation package (60447 Bytes)

  T. Forester and W. Smith

• Number 38 August 1993

  Optimisation of the Ewald Sum (33224 Bytes)

  D. Fincham

  Molecular Dynamics for Real time Macro-World Phenomena Animation.

  R. Wcislo , W. Dzwinel , J. Kitowski, J. Moscinski

  Using PICASSO for Visualisation of MD results.

  J. Dlugopolski , W. Alda, J. Kitowski

  XEDS - X Windows Tools for input data edition and Result Visualization in Molecular Simulation

  D. Nikolow, W. Alda, J. Kitowski

• Number 37 May 1993

  Liquid Crystal Simulation (77135 Bytes)

  M. P. Allen

  CCP5 Workshop on aqueous systems (32809 Bytes)

  M. Rodger

  CCP5 Workshop ``The Modelling of Surfaces''

  N. Allan

  Atomistic modelling of Materials (35873 Bytes)

  R. Smith

  DL_POLY Progress report. (52505 Bytes)

  W. Smith and T. Forester

  The case for keeping simulated clusters spherical (66638 Bytes)

  M. Mezei

  A Language for Molecular Dynamics (12906 Bytes)

  D. Fincham

  Molecular dynamics and communication experiments on the iPSC/860 computer

  K. Boryczko, M. Pogoda, J. Kitowski, T. Malkiewicz, J. Moscinski

  Preliminary timings for FHP lattice gas program on the iPSC/860

  M. Bubak, T. Malkiewicz, J. Moscinski, R. Slota

  Utilities for data edition and results visualization in molecular simulation

  W. Alda, J. Baran, M. Bubak, J. Kitowski, J. Moscinski, D. Nikolov, R. Slota

• Number 36 January 1993

  Can we trust the shell model? (85289 Bytes)

  M. J. Gillan

  A visit to the UK (44804 Bytes)

  V. S. Filinov

  An other 'clever' idea down the drain ... (40627 Bytes)

  M. Mezei

  Modelling Explosives

  N. L. Allan, M. D. Towler, M. Braithwaite, D. L. Cooper, W. C. Mackrodt

  NEMD

  D. J. Evans

• Number 35 September 1992

  DL_POLY A Macromolecular Simulation Package (62691 Bytes)

  W. Smith, C. Dean, D. Fincham, D. Tildesley

  CASCADE and THBREL - Implementation on the INTEL iPSC/860 (58925 Bytes)

  C. Dean, M. Leslie, S. E. Marshall and S. C. Parker

• Number 34 March 1992

  Molecular Dynamics Simulation of Plastic Deformation of 2-D Solid

  W. Alda, M. Bubak, J. Kitowski, J. Moscinski

  A Parallel Implementation of a Molecular Dynamics Algorithm using the PCP Programming Paradigm and its Application to Orthogonal Metal Cutting

  J. Belak

  Very Efficient Molecular Dynamics Codes for Multi-million Particle Systems

  Z. A. Rycerz

  A Visit to the United Kingdom (58422 Bytes)

  G. Malenkov

  An Appreciation of A. Grivtsov (1937-1991) (65085 Bytes)

  G. Malenkov

  Efficient Calculation of the Pressure in the canonical ensemble for inverse power central forces (63359 Bytes)

  M. Mezei

  Determining nearest image in non-orthogonal periodic systems (61640 Bytes)

  M. Mezei

• Number 33 January 1991

  TEQUILA molecular distance plot program

  A. Wilton, F. Müller-Plathe

  Computer Simulation of Liquid Crystals Workshop report

  M. P. Allen

  Molecular dynamics on parallel computers

  K. M. Crennell

  C-language Program for the Irregular Close Packing of Hard Spheres

  M. Bargiel, J. Moscinski

  C-language Molecular Dynamics Program for the Simulation of Lennard-Jones Particles

  M. Bargiel, W. Dzwinel, J. Kitowski, J. Moscinski

  Microscale Hydrodynamics on Microcomputers

  J. Tarbaj, M. Zimnoch, J. Moscinski, J. Kitowski, M. Bubak

• Number 32 February 1990

  CCP5/ARCG Workshop on Parallel Algorithms in Molecular Simulation (91884 Bytes)

  W. Smith

  KOSMOS - An Aid to Scientific Visualisation

  A. McDonald

  Report on the CCP5 workshop on the Computer Simulation of Polymers (87890 Bytes)

  W. Smith

  A single polymer chain on a lattice: Some Queries (98314 Bytes)

  A. J. Masters

  Lattice Dynamics of Zirconia: Free Energy Calculations

  A. N. Cormack and S. C. Parker

  Molecular Dynamics methods: Publication and citation patterns.

  H.-J. Czerwon and G. Peinel

  Fortran Computing speed of Sun 3 Systems with f68881 floating point Processors.

  B. C. H. Krutzen and J. E. Inglesfield

• Number 31 October 1989

  Report on novel methods in Molecular Simulation (58628 Bytes)

  D. Heyes

  Two for the price of one! The hidden capacity of the complex fast Fourier transform (110685 Bytes)

  W. Smith

  Benchmark timings of an MD code on a variety of computers

  D. Brown. F Müller-Plathe. J. H. R. Clarke.

  Spectral analysis of MD simulations

  D. W. Noid. G. A. Pfeffer. B. G. Sumpter. S. K. Gray.

  Molecular dynamics on vector and parallel computers An annotated bibliography

  D. Fincham.

  Quaternion Quickie

  M. P. Allen

  Error in computer simulation of liquids

  M. P. Allen and D. J. Tildesley. (72721 Bytes)

  Newsletters 21-30

  • Number 30 April 1989
  • Number 29 November 1988
  • Number 28 June 1988
  • Number 27 March 1988
  • Number 26 September 1987
  • Number 25 June 1987
  • Number 24 March 1987
  • Number 23 December 1986
  • Number 22 September 1986
  • Number 21 June 1986

• Number 30 April 1989

  Review of the CCP5 Annual meeting 4-6 January 1989: Computer Modelling of New Materials (99252 Bytes)

  M. Leslie and W. Smith

  Vectorised Molecular Dynamics Algorithms (95473 Bytes)

  D. C. Rapaport

  Preliminary Results of Molecular Dynamics Simulations of Yttria Doped Ceria (100183 Bytes)

  D. A. Mac Dónaill

  The Minimum Image Convention in Non-Cubic MD Cells (100148 Bytes)

  W. Smith

  Minimum Image Calculations on IBM-3090 VF. (53402 Bytes)

  S. Gupta

  Yet another Gaussian Quadrature Generator

  F. Müller-Plathe

  Book Reviews

• Number 29 November 1988

  Computer simulation studies of Micas and other layered silicates

  D. R. Collins and C. R. A. Catlow

  Modelling Morphology of Ionic Crystals

  M. J. Davies

  Path Integral simulation of rotors

  M. P. Allen

  CCP5/NATO ASI Computer Simulation of Fluids, Polymers and Solids. Abstracts

• Number 28 June 1988

  A short visit to Copenhagen

  M. J. Gillan

  Molecular Dynamics Simulation of Alkalisilicate Glasses

  B. Vessal, M. Leslie and C. R. A. Catlow

  Constant Pressure Simulation with Coulombic Interaction

  T. Nguyen

  Proposal of a Vectorised MD Algorithm for a Very Large Number of Particles

  J. Moscinski and J. Kitowski

  Correction to Cray Vectorised Link Cell Code

  D. M. Heyes

• Number 27 March 1988

  Mean-Field Stokesian Dynamics

  L. Woodcock

  The Curious Case of the Bell that Rang twice

  W. Smith

  C-language code running on PC?? How forces() procedure looks like

  J. Moscinski, D. Dzwinel and J. Kitowski

  C-language code for irregular packing of spheres. A procedure for nearest neighbour determination.

  J. Moscinski and M. Bargiel

  Parallel Molecular Dynamics on the Daresbury Meiko M10

  W. Smith and D. Fincham

• Number 26 September 1987

  Anees Rahman - an Appreciation

  J. H. R. Clarke

  Report on the CCP5 workshop on Sorption in Porous Media

  R. A. Jackson and C. R. A. Catlow

  Report on the CCP5 Workshop on Transport Processes

  D. M. Heyes

  Research on the Condensed Phase in the USSR

  K. E. Gubbins

  Coping with the pressure! How to calculate the Virial. (129810 Bytes)

  W. Smith

  Quantum Monte Carlo on the FPS T20 Parallel Processor

  R. J. Harrison and M. F. Guest

  The Ewald sum on the FPS/164 MAX (104474 Bytes)

  M. Leslie

  Cray Vectorized linked-Cell Code

  D. M. Heyes and W. Smith

• Number 25 June 1987

  An Introduction to Path Integral Monte Carlo for Condensed Phases. (149892 Bytes)

  W. Smith and K. Singer

  Non-Equilibrium Molecular Dynamics for Materials Processing

  P. Clancey

  Classical and Quantum Mechanical Modelling of Defect Centres in MgO

  R. W. Grimes, C. R. A. Catlow and A. M. Stoneham

  Computer Simulation of Plasticity in Minerals

  M. Heggie

  The Transputer in Statistical Simulation

  S. Fornili, V. Martorana and M. Migliore

  Vectorisation on Supercomputers

  S. Gupta

  Large Numbers of Particles on the Cray-1

  D. M. Heyes

• Number 24 March 1987

  Review of the CCP5 Meeting on "New Horizons in the Computer Simulation of Condensed Phases" held at UMIST 8 - 9 January 1987

  W. Smith

  Computer Simulation Studies of Zeolite Structure and Stability

  R. A. Jackson and C. R. A. Catlow

  Some "Ad Hoc" notes on Isokinetic and (N, V, T) Dynamics

  L. Woodcock

  Vectorising your MD program for the Cyber 205 the Brode and Ahlrichs Way

  D. Brown

  MINIDAP at DAPSU

  J. E. Quinn

• Number 23 December 1986

  Implementation of the static simulation programs on the FPS-164

  M. Leslie

  The FPS-164, A User's Tale

  W. Smith

  Molecular Dynamics Simulation of Hard Molecules

  M. P. Allen and D. Frenkel

  A Comment on Debugging Monte Carlo Programs (71932 Bytes)

  M. Mezei

• Number 22 September 1986

  Report on the CECAM workshop on "Wave Packet Dynamics", Orsay 15-25 July 1986

  W. Smith

  Report of Meeting on Advanced Research Computing held at Imperial College on 8 July 1986

  D. Fincham

  The Molar Free Energy of Solids

  K. Singer

  Simulated Annealing of Atomic Clusters

  L. Wille

  Ewald Sum Made Easy

  D. Adams and G. Dubey

  Calculating Orientational Order in MD Simulations

  W. Smith

  The Transputer

  D. Fincham

  The CCP5 Program MDZOID

  W. Smith

• Number 21 June 1986

  Report on the CCP5 Meeting on "The Glass Transition" held at Oxford April 9th-llth 1986.

  M. Leslie

  Report on the CCP5 Workshop on "The Properties of High Temperature Materials" held at Cosener's House on 20th-21st February 1986.

  M. Leslie

  Review of the CCP5 Workshop on "Transport Properties" held at Royal Holloway and Bedford New College 25th-26th March 1986.

  D. M. Heyes

  What Henri might have said to Nigel!

  J. G. Powles

  The Stability of Hard Sphere Trajectories.

  A. Brass

  FORTRAN Code for the EWALD Summation Method.

  W. Smith

  Newsletters 11-20

  • Number 20 March 1986
  • Number 19 December 1985
  • Number 18 September 1985
  • Number 17 June 1985
  • Number 16 March 1985
  • Number 15 December 1984
  • Number 14 September 1984
  • Number 13 June 1984
  • Number 12 March 1984
  • Number 11 January 1984

• Number 20 March 1986

  CCP5 Working Group on Special Purpose Computers for Condensed Matter Simulations: Report on the Meeting held at Daresbury Laboratory on 4th. February 1986.

  C. R. A. Catlow

  Report on the Visit to Japan by Representatives of CCP5.

  K. Singer and D. Fincham.

  Optimisation by Simulated Annealing - An Overview and some Case Studies.

  L. T. Wille

  What is the Temperature in Leapfrog MD? - A Cautionary Tale of using Algorithms with Large Timesteps.

  D. MacGowan

  Graphics and Non-Equilibrium Molecular Dynamics.

  D. M. Heyes

  Angular Pair Distribution Function - The FORTRAN Code.

  D. M. Heyes

  FORTRAN Code for the LINK-CELL MD Method.

  W. Smith

  The Migration of Interstitial Cations in alpha-Ferric Oxide.

  M. Leslie, C. R. A. Catlow and J. Corish.

  Plasticity - A Suitable Case for Treatment ?

  M. Heggie

• Number 19 December 1985

  Review of the CCP5 Meeting on 'Stochastic Dynamics and Macromolecules' held at the University of York 11 to 13 September 1985

  W. Smith

  Report on the CCP5 Workshop on Computer Simulation of Silica and Silicates

  S. Parker

  A Volume Dependent Potential for the Molecular Dynamics of Simple Metals

  A. B. Walker, W. Smith and J. E. Inglesfield

  More on the Choice of Timestep Magnitude in Molecular Dynamics

  D. M. Heyes

  Setting up Random Configurations

  D. P. Fraser

  The Calculation of Hugoniots in Ionic Solids

  J. H. Harding and A. M. Stoneham

• Number 18 September 1985

  Report on the Italian Physical Society's Summer Course on Molecular Dynamics Simulation of Statistical Mechanical Systems (August 1985)

  D. M. Heyes

  The Monte Carlo Technique for Evaluating Averages in Statistical Mechanics Simply Explained

  J. G. Powles

  The Application of Isokinetic SLLOD to Molecular Systems Employing Quaternion Algorithms

  D. Brown

  FCC - BCC - Close-Packed Structure Phase Transformation in a Low Temperature Lennard-Jones Solid

  J. R. Ray

  Comment on "Error in CCP5 Programs...." by D. J. Tildesley and M. P. Allen

  D. J. Evans

  Self Consistent Calculation of Lattice Relaxation and Electronic Structure of Defects

  J. M. Vail, J. H. Harding and A. H. Harker

  CERFACS: A New European Computer Centre

  S. Toxvaerd

• Number 17 June 1985

  Review of the RSC/CCP5 Conference on 'Dense Fluids: Static and Dynamic Properties'.

  D. Fincham, D. M. Heyes, W. Smith

  Isokinetic Molecular Dynamics within the Verlet Algorithm Framework

  D. M. Heyes, D. J. Evans and G. P. Morriss

  How Big is a Timestep

  D. Fincham

  DYNAMO: A Program for Molecular Dynamics on the DAP

  D. Fincham and D. Tildesley

  A Gaussian Model for Molecular Interactions

  W. Smith and K. Singer

  The Square Root Revisited

  D. C. Rapaport

  Calculation of the Oxygen Potential of the Mixed Oxide (U, Pu)O_2-x

  J. H. Harding and R. Pandey

• Number 16 March 1985

  Report on the CCP5 Sponsored Visit of Professor B. J. Berne to the UK in October 1984

  M. P. Allen R. M. Lynden-Bell and J. L. Finney

  Review of CCP5 Transport Properties Workshop held at Royal Holloway and Bedford College on the 10th./11th. January 1985

  D. M. Heyes (with additions by R. Szczepanski, M. Schoen and C. Hoheisel)

  Review of the Computer Modelling of Ceramics Workshop

  C. R. A. Catlow and M. Leslie

  Report on Graphics Workshop held at Birkbeck College, Dec. 18th. 1984

  M. Leslie

  Rahman Festschrift

  J. H. R. Clarke

  Error in CCP5 Programs MDTETRA and MDPOLY

  D. J. Tildesley and M. P. Allen

  Simulation of a Hopping Process in a Lattice

  R. Vogelsang and C. Hoheisel

  A Fairly General Algorithm for Stochastic Dynamics

  F. J. Vesely

  Homogeneous Shear NEMD at 'Constant' Applied Stress

  D. Brown

  Statistical Errors when Calculating Transport Coefficients using an External Force

  M. J. Gillan

  How Accurate are Molecular Dynamics Trajectories?

  N. Corbin

  The Behaviour of protons in Oxides

  A. N. Cormack, P. Saul and C. R. A. Catlow

• Number 15 December 1984

  Review of CCP5 Meeting on 'Potential Models for Computer Simulation'

  W. Smith and M. Leslie

  Letter from Australia: 'Simulation Down Under!'

  D. M. Heyes (with additions by S. Nordholm and R. O. Watts)

  The Method of Constraints for Molecular Systems: Fixed Pressure - Fixed Temperature Molecular Dynamics (5662219 Bytes)

  M. Ferrario and J.-P. Ryckaert

  The Dependence of the Velocity Autocorrelation Function on the Intermolecular Potential and on the Memory Function

  S. Toxvaerd

  A Note on Nosé's Constant Temperature Molecular Dynamics Algorithm

  J. W. Perram

  Effective Potentials for Ionic Solids

  G. V. Lewis and C. R. A. Catlow

  A Computer Modelling and EXAFS Study of RbBiF₄

  C. R. A. Catlow, L. M. Moroney, A. V. Chadwick, G. N. Greaves and S. F. Matar

• Number 14 September 1984

  Report of CCP5 symposium on `Computer simulation of quantum systems'

  Compiled by S. De Leeuw

  Green's function Monte Carlo

  B. Wells

  Path Integral Monte Carlo

  M. J. Parrinello

  Molecular dynamics studies of a 2D-electron system in a quasi-classical approximation.

  S. W. de Leeuw

  Semiclassical molecular dynamics using Gaussian wavepackets

  K. Singer, N. Corbin and W. Smith

  Molecular dynamics based on the first order correction in the Wigner-Kirkwood expansion (16991 Bytes)

  J. V. L. Singer and K. Singer

  Methods for the simulation of quantum rotors

  M. P. Allen and T. T. Hughes-Davies

  Modelling potentials with shifted force functions (4428538 Bytes)

  W. Smith and J. H. R. Clarke

  Non-equilibrium molecular dynamics used to obtain second order thermodynamic properties

  D. M. Heyes

  A variable timestep algorithm

  M. Whittle

  Report on the visit of Dr. A. N. Cormack to Twente, University of Technology, Netherlands.

  A. N. Cormack

  A Hybrid scheme of computer simulation based on HADES and Monte Carlo: application to conductivity in Y3+ doped CeO2

  C. R. A. Catlow, A. D. Murray and G. E. Murch

  Calculations of point defect energies in quartz

  M. Leslie

• Number 13 June 1984

  Report of CCP5 workshop on `Computer Simulation of Interfaces'

  J. H. R. Clarke and K. J. Doyle

  Computer Simulation of Aqueous systems (A Report of the visit of Dr. M. Mezei to Birkbeck College)

  J. M. Goodfellow

  The Recurrence Time in Molecular Dynamics Ensembles

  M. Schoen, R. Vogelsang, C. Hoheisel

  The Dynamics of Spherical Gaussian Wavepackets

  W. Smith and K. Singer

  Vacancy ordering in CaMnO(3-x)

  S. C. Parker

  The Identification of a droplet in Equilibrium with its vapour (75970 Bytes)

  R. F. Fowler

  Radiation Damage by Molecular Dynamics

  D. M. Heyes

• Number 12 March 1984

  Review of the CCP5 Meeting on Phase Transitions Held at Southampton University on 19/20 December 1983

  D. M. Heyes

  Nonequilibrium Molecular Dynamics with Bond Length Constraints

  M. P. Allen and G. Maréchal

  A New Monte Carlo Method to Determine the Absolute Free Energy of Arbitrary Solid Phases

  D. Frenkel and T. Ladd

  Parallel Computers and Non-Cubic Boundary Conditions

  D. Fincham

  More on Rotational Motion of Linear Molecules (51617 Bytes)

  D. Fincham

  A Three Body Potential Model for Silicon Dioxide

  M. Leslie, C. R. A. Catlow and M. Sanders

• Number 11 January 1984

  Algorithms for Constant Temperature and/or Constant Pressure Ensembles in Molecular Dynamics Simulations of Atomic Liquids (259375 Bytes)

  D. Brown and J. H. R. Clarke

  Grand Ensemble Monte Carlo (211190 Bytes)

  D. Nicholson

  Molecular Graphics Using the DAP (226580 Bytes)

  R. Hubbard, D. Fincham

  The Shear Stress Autocorrelation Function (194932 Bytes)

  D. M. Heyes

  Research interests of the MD Group at Royal Holloway College (112725 Bytes)

  D. M. Heyes

  Singer on the Root (96219 Bytes)

  J. G. Powles

  Newsletters 1-10

  • Number 10 September 1983
  • Number 9 June 1983
  • Number 8 March 1983
  • Number 7 December 1982
  • Number 6 September 1982
  • Number 5 June 1982
  • Number 4 March 1982
  • Number 3 December 1981
  • Number 2 September 1981
  • Number 1 June 1981

• Number 10 September 1983

  Parallel Programming for Lattice Problems on the DAP

  D. Fincham and N. Quirke

  Hard Sphere Molecular Dynamics

  D. M. Heyes

  Ionic Film Molecular Dynamics

  D. M. Heyes

  Alternatives to the Periodic Cube in Computer Simulation (240397 Bytes)

  D. Adams

  The Periodic Boundary Condition in Non-Cubic MD Cells: Wigner-Seitz Cells with Reflection Symmetry (217342 Bytes)

  W. Smith

  Rotational Motion of Linear Molecules (72253 Bytes)

  D. Fincham

  Molecular Dynamics of Superionic Conductors

  M. L. Wolf and C. R. A. Catlow

• Number 9 June 1983

  Review of Eighth CCP5 Meeting on 'The Computer Simulation of Molecular Liquids and Liquid Mixtures'

  D. M. Heyes, W. Smith

  A New method for Performing MD and MC on Point Charge Systems I: The Lamina

  D. M. Heyes

  Molecular Dynamics and Graphics: A Review of the Work at IBM UK Scientific Centre

  A. J. Morffew

  Program Units for Molecular Dynamics 1: Lennard-Jones Potential

  D. M. Heyes

  Program Units for Molecular Dynamics ii: Born-Mayer-Huggins Potential

  D. M. Heyes

  Neighbour Lists Again (73096 Bytes)

  S. F. O'Shea

  On the Efficient Evaluation of Square Roots in Molecular Dynamics Simulations

  W. A. B. Evans

• Number 8 March 1983

  Review of Seventh CCP5 Meeting on New Computers / The Simulation of Quantum Mechanical Systems

  W. Smith

  Use of Neighbour Lists In Molecular Dynamics (88944 Bytes)

  S. M. Thompson

  MD Incorporating Ewald Summations on Partial Charge Polyatomic Systems (3294068 Bytes)

  D. M. Heyes

  Non Metropolis MC Simulation

  N. Corbin

  The Vectorised Code of the PPPM Algorithm on the Cray-1S

  S. K. Mitra, R. W. Hockney

  RDF on the DAP: Easier than you think!

  D. Fincham

  A Fast Square Root Method

  K. Singer

• Number 7 December 1982

  The CCP5 Program Library - An Overview

  W. Smith

  Review of Molecular Dynamics Simulation Work at UMIST

  J. H. R. Clarke

  Correlation Functions and the Fast Fourier Transform

  W. Smith

  Virtual Trajectories Method for Obtaining Shear Viscosity by Molecular Dynamics: The Expansion Approach

  D. Fincham and D. M. Heyes

  Molecular Dynamics Timings on a Selection of Computers

  D. Fincham and D. M. Heyes

• Number 6 September 1982

  Integration Algorithms in Molecular dynamics

  D. Fincham and D. M. Heyes

  A Very Accurate Molecular Dynamics Algorithm

  D. M. Heyes and K. Singer

  Metropolis Monte Carlo Computer Simulations

  N. Quirke

  A Review of Simulation Work at Aberystwyth

  M. Evans

  European Molecular Liquids Group News

  M. Evans

• Number 5 June 1982

  Review of sixth CCP5 meeting

  M. Whittle

  Transcript of Discussion on Computers

  D. M. Heyes

  Non Equivalence of Step and Delta Function in Perturbation Experiments

  M. Whittle

  Equipartition?

  G. S. Pawley

  Quaternion Parameter Algorithms

  M. P. Allen

  A Radiation Damage Algorithm

  D. M. Heyes

  An Introduction to the Discrete Fourier Transform (with corrections)

  W. Smith

• Number 4 March 1982

  Review of the fifth CCP5 meeting on 'Interfaces'

  D. M. Heyes

  Some Questions and Answers about Molecular Dynamics on the DAP

  D. Fincham

  How Accurate should we make our MD Calculations

  D. Fincham

  Point Multipoles in the Ewald Summation

  W. Smith

  Apparent Energy Conservation

  A. R. Tindell, D. J. Tildesley and J. Walton

  Constant Pressure MD for Polyatomics

  D. Brown

• Number 3 December 1981

  Review of fourth CCP5 meeting (431623 Bytes)

  D. M. Heyes

  Computer Simulation of the Plastic to Crystalline Phase Transition in SF₆ (310277 Bytes)

  G. S. Pawley and G. W. Thomas

  Molecular Dynamics Study of Infinitely Thin Hard Rods. Computer Experiments on Dynamical Scaling (377693 Bytes)

  D. Frenkel and J. F. Maguire

  More on Neighbourhood Tables (59081 Bytes)

  D. Adams

  An Efficient Algorithm for Constraint Dynamics (68677 Bytes)

  M. K. Memon, R. W. Hockney and S. K. Mitra

• Number 2 September 1981

  Nearest-Image Transformation on CDC Computers (31082 Bytes)

  N. Corbin and D. Fincham

  The Ewald Sum Program MDIONS (57946 Bytes)

  N. Anastasiou and D. Fincham

  An Algorithm for Rotational Motion of Rigid Molecules (162138 Bytes)

  D. Fincham

  Many Particle Molecular Dynamics Methods (102090 Bytes)

  D. Heyes

• Number 1 June 1981

  Review of CCP5 Polarisability meeting (108743 Bytes)

  J. M. Goodfellow

  Meeting Abstracts (568464 Bytes)

  • J. C. Dore
  • C. R. A. Catlow
  • J. N. Murrell
  • S. Romano
  • P. Madden
  • D. Frenkel
  • J. H. R. Clarke
  • M. Dixon
  • H. J. C. Berendsen
  • P. Barnes
  • M. Mezei
  • J. E. Quinn
  • R. W. Hockney
  • D. L. Beveridge
  • P. Claverie
  • Gy. I. Szász