DL_POLY: Application to molecular simulation
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- 1 May 2002
- journal article
- research article
- Published by Taylor & Francis in Molecular Simulation
- Vol. 28 (5) , 385-471
- https://doi.org/10.1080/08927020290018769
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.Keywords
This publication has 79 references indexed in Scilit:
- The Structure of Liquid Methanol: A Molecular Dynamics Study Using Three-Site ModelsMolecular Simulation, 2000
- Molecular Dynamics Simulations of Alumina Addition in Sodium Silicate GlassesMolecular Simulation, 2000
- Solvation Structure around Aqueous AlcoholsThe Journal of Physical Chemistry B, 1999
- Parallel macromolecular simulations and the replicated data strategy: II. The RD-SHAKE algorithmComputer Physics Communications, 1994
- Parallel macromolecular simulations and the replicated data strategy: I. The computation of atomic forcesComputer Physics Communications, 1994
- A replicated data molecular dynamics strategy for the parallel Ewald sumComputer Physics Communications, 1992
- Molecular dynamics on hypercube parallel computersComputer Physics Communications, 1991
- Potentials for Molecular Dynamics Simulation of Silicate GlassesMolecular Simulation, 1990
- Comparison of simple potential functions for simulating liquid waterThe Journal of Chemical Physics, 1983
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry, 1983