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DL_POLY: Application to molecular simulation
Abstract
DL_POLY is a general-purpose molecular dynamics simulation package, which was developed by Daresbury Laboratory in the mid-1990s for the molecular simulation community in the United Kingdom. The package now has a world-wide user base and applications in many areas of molecular simulation. In this article we briefly review the history and design of the package and highlight some recent applications in the areas of; liquids and solutions; spectroscopy; ionic solids; molecular crystals; polymers; glasses; membranes; proteins; solid and liquid interfaces; catalysis; liquid crystals; intercalation and clathrates; and novel systems. The strengths and weaknesses of the code and its future in the near term are also discussed.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
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Highly optimized embedded-atom-method potentials for fourteen fcc metals
Sheng, H. W., Kramer, M. J., Cadien, A., Fujita, T., & Chen, M. W. (2011) · Physical Review B · doi:10.1103/physrevb.83.134118 · Cited by 532
Chakraborty, A., Kunnikuruvan, S., Kumar, S., Markovsky, B., Aurbach, D., Dixit, M., & Major, D. T. (2020) · Chemistry of Materials · doi:10.1021/acs.chemmater.9b04066 · Cited by 322
Porous Organic Cages for Sulfur Hexafluoride Separation
Hasell, T., Miklitz, M., Stephenson, A., Little, M. A., Chong, S. Y., Clowes, R., Chen, L., Holden, D., Tribello, G. A., Jelfs, K. E., et al. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.5b11797 · Cited by 284
Youssef, M., Pellenq, R. J.-M., & Yildiz, B. (2011) · Journal of the American Chemical Society · doi:10.1021/ja107003a · Cited by 284
Metadata
- Authors
- Smith, W., Yong, C. W., & Rodger, P. M.
- Venue
- Molecular Simulation
- Publisher
- Informa UK Limited
- Published
- 2002-05
- Volume
- 28
- Issue
- 5
- Pages
- 385-471
- ISSN
- 0892-7022 (ISSN-L)
- 1029-0435
- OpenAlex
- W2013003694
- Cited by
- 635
- References
- 1
- FWCI
- 7.09
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
