Contents

• Contents
• Introduction
  • Scope of Chapter
  • The DL_POLY Package
  • The DL_MULTI Package
  • Functionality
    • Molecular Systems
    • The DL_POLY_2 Force Field
    • The DL_MULTI Force Field
    • Boundary Conditions
    • Java Graphical User Interface
    • Algorithms
  • Programming Style
    • Programming Language
    • Memory Management
    • Target Computers
    • Version Control System (CVS)
    • Required Program Libraries
    • Internal Data Transfer
    • Internal Documentation
    • Subroutine/Function Calling Sequences
    • FORTRAN Parameters
    • Arithmetic Precision
    • Units
    • Error Messages
  • The DL_POLY_2 Directory Structure
    • The source Sub-directory
    • The utility Sub-directory
    • The data Sub-directory
    • The bench Sub-directory
    • The execute Sub-directory
    • The build Sub-directory
    • The public Sub-directory
    • The respa Sub-directory
    • The srcmul Sub-directory
    • The java Sub-directory
  • Obtaining the Source Code
  • Other Information
• DL_POLY_2 Force Fields and Algorithms
  • Scope of Chapter
  • The DL_POLY_2 Force Field
  • The Intramolecular Potential Functions
    • Bond Potentials
    • Distance Restraints
    • Valence Angle Potentials
    • Angular Restraints
    • Dihedral Angle Potentials
    • Improper Dihedral Angle Potentials
    • Inversion Angle Potentials
    • Tethering Forces
    • Frozen Atoms
  • The Intermolecular Potential Functions
    • Short Ranged (van der Waals) Potentials
    • Metal Potentials
    • Three Body Potentials
    • Four Body Potentials
    • External Fields
  • Long Ranged Electrostatic (Coulombic) Potentials
    • Atomistic and Charge Group Implementation
    • Direct Coulomb Sum
    • Truncated and Shifted Coulomb Sum
    • Coulomb Sum with Distance Dependent Dielectric
    • Ewald Sum
    • Smoothed Particle Mesh Ewald
    • Hautman Klein Ewald (HKE)
    • Reaction Field
    • Dynamical Shell Model
  • Integration algorithms
    • Bond Constraints
    • Potential of Mean Force (PMF) Constraints and the Evaluation of Free Energy
    • Thermostats
    • Gaussian Constraints
    • Barostats
    • Rigid Bodies and Rotational Integration Algorithms
    • The DL_POLY_2 Multiple Timestep Algorithm
    • The DL_POLY_2 RESPA Multiple Timestep Implementation
  • DL_POLY Parallelisation
    • The Replicated Data Strategy
    • Distributing the Intramolecular Bonded Terms
    • Distributing the Nonbonded Terms
    • Modifications for the Ewald Sum
    • Three Body Forces
    • Metal Potentials
    • Summing the Atomic Forces
    • The RD-SHAKE and Parallel QSHAKE Algorithms
• DL_POLY_2 Construction and Execution
  • Scope of Chapter
  • Constructing DL_POLY_2 : an Overview
    • Constructing the Standard Version
    • Constructing Nonstandard Versions
  • Compiling and Running DL_POLY_2
    • Compiling the Source Code
    • Compiling Older Versions with the Utility Program PARSET
    • Running DL_POLY_2
    • Restarting DL_POLY_2
  • A Guide to Preparing Input Files
    • Inorganic Materials
    • Macromolecules
    • Adding Solvent to a Structure
    • Analysing Results
    • Choosing Ewald Sum Variables
  • DL_POLY_2 Error Processing
    • The DL_POLY_2 Internal Error Facility
• DL_POLY_2 Data Files
  • Scope of Chapter
  • The INPUT files
    • The CONTROL File
    • The CONFIG File
    • The FIELD File
    • The REVOLD File
    • The TABLE File
  • The OUTPUT Files
    • The HISTORY File
    • The OUTPUT File
    • The REVCON File
    • The REVIVE File
    • The RDFDAT File
    • The ZDNDAT File
    • The STATIS File
• DL_MULTI Data Files
  • Scope of Chapter
  • The INPUT files
    • The CONTROL File
    • The CONFIG File
    • The FIELD File
  • The OUTPUT Files
    • The OUTPUT File
• DL_POLY_2 Examples
  • Scope of Chapter
  • DL_POLY Examples
    • Test Cases
    • Benchmark Cases
  • DL_MULTI Examples
    • Test Cases
• DL_POLY_2 Utilities
  • Scope of Chapter
  • Miscellaneous Utilities
    • PARSET
    • Useful Macros
• DL_POLY_2 Subroutines and Functions
  • Scope of Chapter
  • Subroutine and Function Specifications
    • DL/SMALL>_PARAMS.INC: The DL_POLY Parameters (Include) File
• Bibliography
• The DL_POLY_2 Makefile
  • DL_POLY_2
  • DL_MULTI
• Periodic Boundary Conditions in DL_POLY
  • Introduction
• DL_POLY Error Messages and User Action
  • Introduction
  • The DL_POLY_2 Error Messages
• Index
• About this document ...