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Newton's first law of motion states that a body at rest remains at rest, or if in motion, remains in motion at constant velocity, unless acted on by a net external force. It also states that there must be a cause for any change in velocity (a change in either magnitude or direction) to occur. This cause is a net external force. For example, consider what happens to an object sliding along a rough horizontal surface. The object quickly grinds to a halt, due to the net force of friction. If...
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牛顿对离散古典动力学的算法

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此摘要是机器生成的。

分子动力学 (MD) 模拟使用的算法都是牛顿原始离散动力学的重构. 尽管声称存在差异,但这些方法产生相同的结果,但软件错误仍然存在.

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科学领域:

  • 计算物理 计算物理
  • 化学物理 化学物理
  • 经典机械 经典机械 经典机械

背景情况:

  • 分子动力学 (MD) 模拟在计算物理和化学中至关重要.
  • 通常使用的算法,如速度-Verlet和位置-Verlet,关于它们的区别是有争议的.
  • 这些算法是模拟分子和材料动态的基础.

研究的目的:

  • 为了澄清分子动力学 (MD) 模拟中使用的不同离散算法之间的关系.
  • 为了证明广泛使用的算法是牛顿原始离散动力学的重构.
  • 突出MD模拟软件中持续存在的错误,并倡导进行纠正.

主要方法:

  • 在分子动力学 (MD) 模拟中使用的离散算法的分析.
  • 速度-Verlet和位置-Verlet集成器与牛顿原始离散动力学的比较.
  • 审查已公布的MD模拟结果及其报告的节能特性.

主要成果:

  • 速度-Verlet和位置-Verlet算法是相同底层离散算法的数学等价配方.
  • 在MD中讨论的所有离散算法都是牛顿1687年离散动力学的重构.
  • 这些重构产生了相同的动态,保持动量,角动量和能量.

结论:

  • 在MD中,速度-Verlet和位置-Verlet集成器之间的区别是一个误解.
  • 基于牛顿离散动力学的MD模拟基本上是正确的,但存在软件实现错误.
  • 对公共MD软件进行校正是必要的,以确保精确的能量,温度和热容量模拟结果.