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

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

2002-04-09

arxiv.org/abs/physics/0204028v1

Physics

Chemical Physics

9 pages, 5 figures

Scientific paper

10.1063/1.1485072

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 Nose' thermostats with our previously developed Collision Verlet algorithm [Mol. Phys. 98, 309 (1999)] for constant energy MD simulation of such systems. In all we present 5 methods, one based on the Nose'-Hoover [Phys. Rev. A 31, 1695 (1985)] equations of motion and four based on the Nose'-Poincare' [J.Comp.Phys., 151 114 (1999)] real-time formulation of Nose' 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 Nose'-Hoover based method and two of the Nose'-Poincare' methods are shown to have good energy conservation in long simulations.

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