Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials (1212.0931v3)

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.