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• W2004256346 abstract "Algorithms for molecular dynamics (MD) at constant temperature and pressure are investigated. The ability to remain in a regular orbit in an intermittent chaotic regime is used as a criterion for long-time stability. A simple time-centered algorithm (leap frog) is found to be the most stable of the commonly used algorithms in MD. A model of N one-dimensional dimers with a double-well intermolecular potential, for which the distribution functions at constant temperature T and pressure P can be calculated, is used to investigate MD-NPT dynamics. A time-centered NPT algorithm is found to sample correctly and to be very robust with respect to volume scaling." @default.
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• W2004256346 date "1993-01-01" @default.
• W2004256346 modified "2023-09-23" @default.
• W2004256346 title "Molecular dynamics at constant temperature and pressure" @default.
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• W2004256346 doi "https://doi.org/10.1103/physreve.47.343" @default.
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