Reconstructing the Equilibrium Boltzmann Distribution from Well-Tempered Metadynamics
Reconstructing the Equilibrium Boltzmann Distribution from Well-Tempered Metadynamics
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DOI：
10.1002/jcc.21305
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发表时间：
2009-08-01
影响因子：
3
通讯作者：
Parrinello, M.
中科院分区：
文献类型：
--
作者：
Bonomi, M.;Barducci, A.;Parrinello, M.
Metadaptics是一种广泛使用的和成功的方法，用于重建作为少量适当选择的集体变量的函数的复杂系统的自由能表面。这是通过偏置系统的动态来实现的。作用于集体变量的偏差扭曲了其他变量的概率分布。在这里，我们提出了一个简单的重新加权算法，用于恢复任何变量的无偏概率分布，从一个良好的脾气元自适应模拟。我们通过从二维甚至一维的metadaptics模拟中重建丙氨酸二肽的四个骨架二面角的分布来显示重加权过程的效率。(C)2009 Wiley Periodicals，Inc. J Comput Chem 30：1615-1621，2009
Metadynamics is a widely used and successful method for reconstructing the free-energy surface of complex systems as a function of a small number of suitably chosen collective variables. This is achieved by biasing the dynamics of the system. The bias acting on the collective variables distorts the probability distribution of the other variables. Here we present a simple reweighting algorithm for recovering the unbiased probability distribution of any variable from a well-tempered metadynamics simulation. We show the efficiency of the reweighting procedure by reconstructing the distribution of the four backbone dihedral angles of alanine dipeptide from two and even one dimensional metadynamics simulation. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 30: 1615-1621, 2009