An on-the-fly approach optimized switching: A special case of free energy simulation under nonequilibrium feedback control

TL;DR

This paper introduces an on-the-fly optimized switching method for free energy simulations, leveraging nonequilibrium feedback control and generalized Jarzynski equality to improve accuracy and efficiency.

Contribution

It presents a novel on-the-fly switching optimization approach as a special case of feedback-controlled nonequilibrium processes, utilizing real-time feedback for free energy calculations.

Findings

On-the-fly switching optimization improves free energy estimates.

Generalized Jarzynski equality is essential for feedback-controlled simulations.

The method adapts switching rates dynamically during simulations.

Abstract

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.