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Multicanonical molecular dynamics by variable-temperature thermostats and variable-pressure barostats
Cheng Zhang, Michael W. Deem
Sampling from flat energy or density distributions has proven useful in equilibrating complex systems with large energy barriers. Several thermostats and barostats are presented to…
Parallel Tempering: Theory, Applications, and New Perspectives
David J. Earl, Michael W. Deem
We review the history of the parallel tempering simulation method. From its origins in data analysis, the parallel tempering method has become a standard workhorse of physiochemica…
Markov Chains of Infinite Order and Asymptotic Satisfaction of Balance: Application to the Adaptive Integration Method
David J. Earl, Michael W. Deem
Adaptive Monte Carlo methods can be viewed as implementations of Markov chains with infinite memory. We derive a general condition for the convergence of a Monte Carlo method whose…
Optimal Allocation of Replicas to Processors in Parallel Tempering Simulations
David J. Earl, Michael W. Deem
The optimal allocation of replicas to a homogeneous or heterogenous set of processors is derived for parallel tempering simulations on multi-processor machines. In the general case…