SOME MULTISTEP METHODS FOR USE IN MOLECULAR-DYNAMICS CALCULATIONS
SOME MULTISTEP METHODS FOR USE IN MOLECULAR-DYNAMICS CALCULATIONS
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DOI：
10.1016/0021-9991(76)90059-0
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发表时间：
1976-01-01
影响因子：
4.1
通讯作者：
BEEMAN, D
中科院分区：
文献类型：
--
作者：
BEEMAN, D
提出了一些特别适合于对描述液体和致密气体分子动力学的运动方程进行积分的多步方法。本文描述了一些试验和与其他方法的比较，这些试验和比较表明，在这类计算中使用三阶显式方法计算位置和隐式方法计算速度的组合是特别稳定的。
Some multistep methods are presented that are particularly well suited for integrating the equations of motion describing the molecular dynamics of liquids and dense gases. Some tests and comparisons with other methods are described which demonstrate that a combination of a third-order explicit method for the calculation of positions and an implicit method for the calculation of velocities is particularly stable when used in computations of this type.