Optimal Replica-Exchange Molecular Simulations in Combination with Evolution Strategies

We
have incorporated Evolution Strategies into the Replica-Exchange
Monte Carlo simulation method to predict the phase behavior of several
example fluids. The replica-exchange method allows one system to exchange
temperatures with its neighbors to search for the most stable structure
relatively efficiently in a single simulation. However, if the temperature
intervals of the replicas are not positioned carefully, there is an
issue that local exchange does not occur. Our results for a simple
Lennard-Jones fluid and the liquid-crystal Yukawa model demonstrate
the utility of the approach when compared to conventional methods.
When Evolution Strategies were applied to the Replica-Exchange Monte
Carlo simulation, the problem of a significant localized decrease
in exchange probability near the phase transition was avoided. By
obtaining the optimal temperature intervals, the system efficiently
traverses a broader parameter space with a small number of replicas.
This is equivalent to accelerating molecular simulations with limited
computational resources and can be useful when attempting to predict
the phase behavior of complex systems.