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Constant-temperature molecular-dynamics algorithms for mixed hard-core/continuous potentials
Houndonougbo, Yao Laird, Brian Bostian
Houndonougbo, Yao
Laird, Brian Bostian
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Abstract
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.
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This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/117/3/10.1063/1.1485072.
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2002-07-03
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American Institute of Physics
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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.