Mass and step length optimization for the calculation of equilibrium properties by molecular dynamics simulation
作者： Régis Pomès , J.Andrew McCammon
DOI: 10.1016/0009-2614(90)85055-H
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摘要: Abstract The effectiveness of combining an assumed hydrogen mass 10 amu with large step lengths up to fs in molecular dynamics calculations equilibrium properties pure water is investigated. Results are evaluated respect simulations featuring H 1 and time 2 fs. Although the increased reduces rate sampling configurations somewhat, this method allows a significant reduction computer needed calculate structural thermodynamic properties.
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