THE DL POLY 4 USER MANUAL - Version 4.02.0 - July 2011

Oct 24, 2026

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DL POLY 4 is a general purpose parallel molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith and I.T. Todorov. The manual describes its purpose for non-commercial academic research, including access to source code for modification, inspection, and compatible contributions. It includes a disclaimer about lack of error and liability guarantees, acknowledges supporting UK research councils and collaborators, and explains manual notation and document structure.

LanguageEnglish

CategoryTechnology

FormatPDF

Pages297

Reading Time12 h 28 min

AccessFree to download

About DL POLY 4

Disclaimer

Acknowledgements

Manual Notation

Contents

List of Tables

List of Figures

1 Introduction

The DL POLY Package

Functionality

2 Force Fields

THE DL POLY 4 USER MANUAL I.T. Todorov & W. Smith STFC Daresbury Laboratory Daresbury, Warrington WA4 4AD Cheshire, UK Version 4.02.0, July 2011 ABOUT DL POLY 4 DL POLY 4 is a general purpose parallel molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith and I.T. Todorov. The DL POLY project was developed under the auspices of the Engineering and Physical Sciences Research Council (EPSRC) for the EPSRC's Collaborative Computational Project for the Computer Simulation of Condensed Phases (CCP5), the Computational Chemistry and Advanced Research Computing Groups (CCG & ARCG) at Daresbury Laboratory and the Natural Environment Research Council (NERC) for the NERC's eScience project Computational Chemistry in the Environment (eMinerals), directed by M.T. Dove. DL POLY 4 is the property of Daresbury Laboratory and is issued free under licence to academic institutions pursuing scienti􀀌c research of a non-commercial nature. Commercial organisations maybe permitted a licence to use the package after negotiation with the owners. Daresbury Laboratory is the sole centre for distribution of the package. Under no account is it to be redistributed to third parties without consent of the owners. The purpose of the DL POLY 4 package is to provide software for academic research that is inexpensive, accessible and free of commercial considerations. Users have direct access to source code for modi􀀌cation and inspection. In the spirit of the enterprise, contributions in the form of working code are welcome, provided the code is compatible with DL POLY 4 in regard to its interfaces and programming style and it is adequately documented. DISCLAIMER Neither the STFC, EPSRC, NERC, CCP5 nor any of the authors of the DL POLY 4 package or its derivatives guarantee that the package is free from error. Neither do they accept responsibility for any loss or damage that results from its use. ACKNOWLEDGEMENTS DL POLY 4 was developed at Daresbury Laboratory (DL - [http://www.dl.ac.uk/](http://www.dl.ac.uk/)), the Science and Technology Facilities Council (STFC-[http://www.stfc.ac.uk/](http://www.stfc.ac.uk/)), UK, with support from the Engineering and Physical Sciences Research Council (EPSRC-[http://www.epsrc.ac.uk/](http://www.epsrc.ac.uk/)) and the Natural Environment Research Council (NERC-[http://www.nerc.ac.uk/](http://www.nerc.ac.uk/)). Advice, assistance and encouragement in the development of DL POLY 4 has been given by many people. We gratefully acknowledge the following: T.R. Forester, I.J. Bush, M. Leslie, M.F. Guest, R.J. Allan, D. Tildesley, M. Pinches, D. Rapaport, the UK's \Materials Chemistry Consortium" under C.R.A. Catlow and the eMinerals project under M.T. Dove. This document is produced with TEX & hdvipdfm Manual Notation In the DL POLY manuals speci􀀌c fonts are used to convey speci􀀌c meanings: 1. directories-indicates UNIX 􀀌le directories 2. routines-indicates subroutines, functions and programs 3. macros-indicates a macro (􀀌le of UNIX commands) 4. directive-indicates directives or keywords 5. variables-indicates named variables and parameters 6. FILE-indicates 􀀌lenames. Contents THE DL POLY 4 USER MANUAL a About DL POLY 4 ........................................ i Disclaimer ............................................. ii Acknowledgements ........................................ iii Manual Notation ......................................... iv Contents v List of Tables xi List of Figures xii 1 Introduction 1 1.1 The DL POLY Package .................................. 2 1.2 Functionality ........................................ 2 1.2.1 Molecular Systems ................................. 2 1.2.2 Force Field ..................................... 3 1.2.3 Boundary Conditions ............................... 3 1.2.4 Java Graphical User Interface ........................... 4 1.2.5 Algorithms ..................................... 4 1.2.

FAQs

What is the purpose of DL POLY 4?

DL POLY 4 provides software for academic research that is inexpensive, accessible, and free of commercial considerations. It is intended for non-commercial scientific work.

What licensing and redistribution terms apply to DL POLY 4?

DL POLY 4 is issued free under licence to academic institutions for non-commercial research. Distribution is controlled by Daresbury Laboratory and redistribution to third parties requires consent.

What does the manual notation define for different document elements?

It specifies how different fonts convey meaning, including directories, routines, macros, directives/keywords, variables, and filenames.

Oct 24, 2026

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