Molecular Dynamics Simulations: Techniques and Approaches
作者： H. J. C. Berendsen , W. F. Gunsteren
DOI: 10.1007/978-94-009-6463-1_16
关键词:
摘要: Methods and algorithms for molecular dynamics simulations of fluids are described. Those techniques emphasized that in the experience authors reliable easy to implement. This implies use cartesian coordinates throughout, SHAKE procedure satisfy constraints incorporation an adjustable coupling external bath with constant temperature pressure.
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