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首页> 美国卫生研究院文献>ACS AuthorChoice >Time StepRescaling Recovers Continuous-Time DynamicalProperties for Discrete-Time Langevin Integration of NonequilibriumSystems
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Time StepRescaling Recovers Continuous-Time DynamicalProperties for Discrete-Time Langevin Integration of NonequilibriumSystems

机译：时间步长重新缩放可恢复连续时间动态非平衡离散兰格文积分的性质系统篇

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摘要

When simulating molecular systems using deterministic equations of motion (e.g., Newtonian dynamics), such equations are generally numerically integrated according to a well-developed set of algorithms that share commonly agreed-upon desirable properties. However, for stochastic equations of motion (e.g., Langevin dynamics), there is still broad disagreement over which integration algorithms are most appropriate. While multiple desiderata have been proposed throughout the literature, consensus on which criteria are important is absent, and no published integration scheme satisfies all desiderata simultaneously. Additional nontrivial complications stem from simulating systems driven out of equilibrium using existing stochastic integration schemes in conjunction with recently developed nonequilibrium fluctuation theorems. Here, we examine a family of discrete time integration schemes for Langevin dynamics, assessing how each member satisfies a variety of desiderata that have been enumerated in prior efforts to construct suitable Langevin integrators. We show that the incorporation of anovel time step rescaling in the deterministic updates of positionand velocity can correct a number of dynamical defects in these integrators.Finally, we identify a particular splitting (related to the velocityVerlet discretization) that has essentially universally appropriateproperties for the simulation of Langevin dynamics for molecular systemsin equilibrium, nonequilibrium, and path sampling contexts.
机译：当使用确定性的运动方程式（例如牛顿动力学）来模拟分子系统时，通常根据一套完善的算法来对这些方程式进行数值积分，这些算法具有共同认可的期望特性。但是，对于随机运动方程式（例如，朗格文动力学），关于哪种积分算法最合适仍然存在广泛的分歧。尽管在整个文献中已经提出了多种愿望，但对于哪个标准很重要尚无共识，也没有公开的整合方案能同时满足所有愿望。使用现有的随机积分方案，结合最近开发的非平衡波动定理，模拟系统失衡导致了其他非同寻常的复杂性。在这里，我们研究了Langevin动力学的离散时间积分方案系列，评估了每个成员如何满足在构建合适的Langevin积分器的先前工作中已经列举的各种需求。我们证明了确定性位置更新中新颖的时间步长调整速度可以纠正这些积分器中的许多动力学缺陷。最后，我们确定一个特定的分裂（与速度有关完全离散化）分子系统兰格文动力学模拟的性质在平衡，非平衡和路径采样环境中。

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