Simulated Tempering Method in the Infinite Switch Limit with Adaptive Weight Learning
For practitioners of molecular simulation, this work provides a theoretical foundation and practical algorithm for simulated tempering, though the results are incremental as they extend existing methods.
The paper theoretically analyzes simulated tempering, showing that infinitely fast temperature variation yields optimal efficiency, and derives averaged equations with rescaled forces. It proposes a self-consistent algorithm for weight learning, tested on harmonic oscillators and the Curie-Weiss model, accurately capturing a second-order phase transition.
We investigate the theoretical foundations of the simulated tempering method and use our findings to design efficient algorithms. Employing a large deviation argument first used for replica exchange molecular dynamics [Plattner et al., J. Chem. Phys. 135:134111 (2011)], we demonstrate that the most efficient approach to simulated tempering is to vary the temperature infinitely rapidly. In this limit, we can replace the equations of motion for the temperature and physical variables by averaged equations for the latter alone, with the forces rescaled according to a position-dependent function defined in terms of temperature weights. The averaged equations are similar to those used in Gao's integrated-over-temperature method, except that we show that it is better to use a continuous rather than a discrete set of temperatures. We give a theoretical argument for the choice of the temperature weights as the reciprocal partition function, thereby relating simulated tempering to Wang-Landau sampling. Finally, we describe a self-consistent algorithm for simultaneously sampling the canonical ensemble and learning the weights during simulation. This algorithm is tested on a system of harmonic oscillators as well as a continuous variant of the Curie-Weiss model, where it is shown to perform well and to accurately capture the second-order phase transition observed in this model.