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Published on: September 17, 2021
Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang-Landau Sampling, Statistical Temperature
Christoph Junghans1, Danny Perez1, Thomas Vogel1
1Theoretical Division T-1, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
Abstract:
We show a direct formal relationship between the Wang-Landau iteration [PRL 86, 2050 (2001)], metadynamics [PNAS 99, 12562 (2002)], and statistical temperature molecular dynamics (STMD) [PRL 97, 050601 (2006)] that are the major work-horses for sampling from generalized ensembles. We demonstrate that STMD, itself derived from the Wang-Landau method, can be made indistinguishable from metadynamics. We also show that Gaussian kernels significantly improve the performance of STMD, highlighting the practical benefits of this improved formal understanding.
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