期刊
MOLECULAR SIMULATION
卷 32, 期 12-13, 页码 935-943出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927020600939830
关键词
DL_POLY; molecular dynamics; scientific software; replicated data; domain decomposition
资金
- NERC [NE/C515698/1] Funding Source: UKRI
- Natural Environment Research Council [NE/C515698/1] Funding Source: researchfish
DL_POLY is a general purpose molecular dynamics simulation package with in-built parallel algorithms. It may be tun on a wide selection of distributed memory parallel computers, from national supercomputers with thousands of processors, to single processor workstations and can simulate small systems with order 100 atoms, to systems with millions of atoms. This introduction provides an outline of the features of the package and the underlying methodology.
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