多尺度分子动力学模型中一些新的辛多重时间步进方法
Some New Symplectic Multiple Timestepping Methods for Multiscale Molecular Dynamics Models
AI总结：
本文提出新的辛多重时间步进方法，通过消除误差主导项来处理多时间尺度生物分子系统，减少长程力计算成本并分析能量守恒性质。
摘要：
我们推导出一系列数值方法用于处理具有多个时间尺度的生物分子系统。基于慢变和快速变力相关算子的拆分，通过消除误差主导项获得新的多重时间步进（MTS）方法，这些方法可视为脉冲方法的推广。在实现这些方法时，长程力只需在慢时间尺度上计算，这大大减少了计算成本。提供了初步的能量守恒性质分析。
英文摘要：
We derived a number of numerical methods to treat biomolecular systems with multiple time scales. Based on the splitting of the operators associated with the slow-varying and fast-varying forces, new multiple time-stepping (MTS) methods are obtained by eliminating the dominant terms in the error. These new methods can be viewed as a generalization of the impulse method. In the implementation of these methods, the long-range forces only need to be computed on the slow time scale, which reduces the computational cost considerably. Preliminary analysis for the energy conservation property is provided.
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