Adaptively restrained molecular dynamics (ARMD) allows users to perform more integration steps in wall‐clock time by switching on and off positional degrees of freedoms. This article presents new, single‐pass incremental force updates algorithms to efficiently simulate a system using ARMD. We assessed different algorithms for speedup measurements and implemented them in the LAMMPS MD package. We validated the single‐pass incremental force update algorithm on four different benchmarks using diverse pair potentials. The proposed algorithm allows us to perform simulation of a system faster than traditional MD in both NVE and NVT ensembles. Moreover, ARMD using the new single‐pass algorithm speeds up the convergence of observables in wall‐clock time. © 2017 Wiley Periodicals, Inc.

中文翻译：

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自适应约束分子动力学的单程增量力更新

自适应约束分子动力学 (ARMD) 允许用户通过打开和关闭位置自由度在挂钟时间执行更多的积分步骤。本文介绍了新的单通道增量力更新算法，以有效地模拟使用 ARMD 的系统。我们评估了不同的加速测量算法，并在 LAMMPS MD 包中实现了它们。我们使用不同的对势在四个不同的基准上验证了单程增量力更新算法。所提出的算法使我们能够在 NVE 和 NVT 集合中比传统 MD 更快地执行系统仿真。此外，ARMD 使用新的单程算法加快了挂钟时间中可观察量的收敛。© 2017 威利期刊公司。