一种动态优化切换方法：非平衡反馈控制下自由能模拟的特例
An on-the-fly approach optimized switching: A special case of free energy simulation under nonequilibrium feedback control
摘要：
我们讨论了优化的开关自由能模拟与系统驱动下的非平衡反馈控制。我们发现一种切换优化的实时仿真方法是反馈控制下的非平衡过程的一种特殊情况。在这种方法中，切换速率允许在仿真期间变化，并且通过利用仿真结果的一部分作为反馈信息来进行动态优化。在这种情况下，自由能计算应采用非平衡反馈控制下的广义Jarzynski等式，而不是原来的Jarzynski等式。
英文摘要：
We discuss the optimized switching free energy simulations in an analogy with the systems which are driven under nonequilibrium feedback control. We find an on-the-fly simulation approach of switching optimization is a special case of the nonequilibrium process under feedback control. In this approach, the switching rate is allowed to vary during the simulation and the optimization is done on-the-fly by utilizing the part of the simulation outcomes as the feedback information. In such a case, one should use generalized Jarzynski equality under nonequlilibrium feedback control for free energy calculation instead original Jarzynski equality.
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