Abstract
We show a direct formal relationship between the WangâLandau 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 WangâLandau 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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