Flux Tempered Metadynamics

Sadanand Singh, Chi cheng Chiu, Juan J. de Pablo

研究成果: Article同行評審

29 引文 斯高帕斯(Scopus)

摘要

There is considerable interest in developing methods for calculation of the free energy of fluids and materials from molecular simulations. Two prominent strategies, density-of-states sampling and "metadynamics," seek to achieve uniform sampling of states through judicious addition of biasing potentials. In the particular case of metadynamics, a biasing potential is identified on the basis of one or more order parameters, and the convergence of a simulation is assessed by determining how regularly a given value of the order parameter is visited. That approach, however, can be of limited utility when the free energy curve exhibits multiple minima of disparate magnitude. In this work, we report a modified version of the original metadynamics algorithm that is based on maximization of round-trips (or flux) along the order parameter. The effectiveness of the proposed "flux tempered" approach is demonstrated in the context of two simple model systems, namely a pair of Lennard-Jones particles and a butane molecule. In both cases the flux tempered metadynamics method is significantly faster and more accurate than existing versions of metadynamics. While the method introduced in this work is presented in reference to metadynamics approaches, the ideas proposed here can be applied to assess the convergence of free-energy calculations in general, provided the applied weights are differentiable with respect to the Cartesian coordinates of the system.

原文English
頁(從 - 到)932-945
頁數14
期刊Journal of Statistical Physics
145
發行號4
DOIs
出版狀態Published - 2011 11月

All Science Journal Classification (ASJC) codes

  • 統計與非線性物理學
  • 數學物理學

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