Constant-temperature molecular-dynamics algorithms for mixed hard-core/continuous potentials

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Issue Date
2002-07-03Author
Houndonougbo, Yao
Laird, Brian Bostian
Publisher
American Institute of Physics
Type
Article
Article Version
Scholarly/refereed, publisher version
Metadata
Show full item recordAbstract
We present a set of second-order, time-reversible algorithms for the isothermal (NVT) molecular-dynamics (MD) simulation of systems with mixed hard-core/continuous potentials. The methods are generated by combining real-time Nosé thermostats with our previously developed Collision Verlet algorithm [Mol. Phys. 98, 309 (1999)] for constant energy MD simulation. In all we present five methods, one based on the Nosé–Hoover [Phys. Rev. A 31, 1695 (1985)] equations of motion and four based on the Nosé–Poincaré [J. Comput. Phys. 151, 114 (1999)] real-time formulation of Nosé dynamics. The methods are tested using a system of hard spheres with attractive tails and all correctly reproduce a canonical distribution of instantaneous temperature. The Nosé–Hoover based method and two of the Nosé–Poincaré methods are shown to have good energy conservation in long simulations.
Description
This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/117/3/10.1063/1.1485072.
ISSN
0021-9606Collections
Citation
Houndonougbo, Yao A.; Laird, Brian Bostian. (2002). "Constant-temperature molecular-dynamics algorithms for mixed hard-core/continuous potentials." The Journal of Chemical Physics, 117(3):1001. http://dx.doi.org/10.1063/1.1485072.
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