Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials

TL;DR

This paper introduces a reformulation of infinite swapping replica exchange molecular dynamics using mixture potentials, simplifying implementation and enhancing understanding of temperature selection for improved simulation efficiency.

Contribution

It presents a new mixture potential approach for infinite swapping REMD, making the method easier to implement and extend beyond temperature parameters.

Findings

Reformulation in terms of mixture potentials simplifies REMD implementation.

Provides a better energy-based understanding of temperature optimization.

Enables generalizations of REMD with parameters other than temperature.

Abstract

Replica exchange molecular dynamics (REMD) becomes more efficient as the frequency of swap between the temperatures is increased. Recently in [Plattner et al, J. Chem. Phys. 135, 134111 (2011)] a method was proposed to implement infinite swapping REMD in practice. Here we show that this method naturally leads to a reformulation in terms of molecular dynamics simulations over a mixture potential, which is both simple to implement in practice and provides a better, energy based understanding of how to choose the temperatures in REMD to optimize efficiency. It also opens the door to generalizations of REMD in which the swaps involve other parameters than the temperature.