Welcome to DL_POLY Documentation!¶
About¶
DL_POLY_5 is a general purpose parallel molecular dynamics simulation package developed at Daresbury Laboratory by I.T. Todorov & W. Smith. 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 & Application Performance Engineering Groups (formerly Molecular Simulation & Advanced Research Computing Groups) 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_5 is developed worldwide and distributed under GNU Lesser General Public License version 3.0.
The latest version of DL_POLY_5 can be found at https://gitlab.com/ccp5/dl-poly: issues and comments can also be made there.
Manual Notation¶
In the DL_POLY manuals specific fonts are used to convey specific meanings:
directories - indicates UNIX file directories
routines - indicates subroutines, functions and programs
macros - indicates a macro (file of UNIX commands)
directive - indicates directives or keywords
variables - indicates named variables and parameters
FILE - indicates filenames.
User Manual¶
User Manual:
- Quick Word / INSTALL & RUN
- Introduction
- Force Fields
- Integration Algorithms
- Equilibration
- Coarse Graining
- Two-Temperature Model
- Currents
- Heat Flux
- Elastic Constants
- Correlation Functions
- Extending DL_POLY_5 to reactive systems: the Empirical Valence Bond method
- Dissipative Particle Dynamics (DPD)
- Construction and Execution
- Data Files
- The DL_POLY_4 Parallelisation and Source Code
- Examples
- Appendices
- Bibliography
Disclaimer¶
Neither the STFC, EPSRC, NERC, CCP5 nor any of the authors of the 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_5 was developed at Daresbury Laboratory (DL - https://stfc.ukri.org/about-us/where-we-work/daresbury-laboratory/), the Science & Technology Facilities Council (STFC - http://www.stfc.ac.uk/), UK, with support from the Engineering and Physical Sciences Research Council (EPSRC - http://www.epsrc.ac.uk/) and the Natural Environment Research Council (NERC - http://www.nerc.ac.uk/). Advice, assistance and encouragement in the development of DL_POLY_5 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.
Manual contributions: Laurence Elisson, Andrey Brukhno, Alin M Elena, Jim Madge, Aidan Chalk, Ivan Scivetti, Aaron Diver, Oliver Dicks, Alex Buccheri, Yaser Afshar, Jacob Wilkins, Harvey L Devereux, Michael Seaton and Benjamin T. Speake.
Please, acknowledge our efforts by including the following references when publishing data obtained using DL_POLY_5:
H.L. Devereux, C. Cockrell, A.M. Elena, I. Bush, A.B.G Chalk, J. Madge, I. Scivetti, J.S. Wilkins, I.T. Todorov, W. Smith, K. Trachenko, submitted for publication, (2025) https://doi.org/10.48550/arXiv.2503.07526.
I.T. Todorov, W. Smith, K. Trachenko & M.T. Dove, J. Mater. Chem., 16, 1911-1918 (2006), https://doi.org/10.1039/B517931A