Journal
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
Volume 362, Issue 1822, Pages 1835-1852Publisher
ROYAL SOC LONDON
DOI: 10.1098/rsta.2004.1419
Keywords
DL_POLY; molecular-dynamics simulation; software
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Funding
- Natural Environment Research Council [NER/T/S/2001/00855] Funding Source: researchfish
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DL-POLY-3 is a general-purpose molecular-dynamics simulation package embedding a highly efficient domain decomposition (DD) parallelization strategy. It was developed at Daresbury Laboratory under the auspices of the Engineering and Physical Sciences Research Council. Written to support academic research, it has a wide range of applications and will run on a wide range of computers, from single-processor workstations to multi-processor computers, with accent on the efficient use of multiprocessor power. A new DD adaptation of the smoothed particle mesh Ewald method for calculating long-range forces in molecular simulations, incorporating a novel three-dimensional fast Fourier transform (the Daresbury Advanced Fourier Transform), makes it possible to simulate systems of the order of one million particles and beyond. DL(-)POLY(-)3 structure, functionality, performance and availability are described in this feature paper.
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