BAR-based Optimum Adaptive Steered MD for Configurational Sampling

ChemRxiv
Xiaohui WangZhaoxi Sun

Abstract

Previously we proposed the equilibrium and nonequilibrium adaptive alchemical free energy simulation methods Optimum Bennett’s Acceptance Ratio (OBAR) and Optimum Crooks’ Equation (OCE). They are based on the statistically optimal bidirectional reweighting estimator named Bennett’s Acceptance Ratio (BAR) or Crooks’ Equation (CE). They perform initial sampling in the staging alchemical transformation and then determine the importance rank of different states via the time-derivative of the variance (TDV). The method is proven to give speedups compared with the equal time rule. In the current work, we extended the time derivative of variance guided adaptive sampling method to the configurational space, falling in the term of Steered MD (SMD). The SMD approach biasing physically meaningful collective variable (CV) such as one dihedral or one distance to pulling the system from one conformational state to another. By minimizing the variance of the free energy differences along the pathway in an optimized way, a new type of adaptive SMD (ASMD) is introduced. As exhibits in the alchemical case, this adaptive sampling method outperforms the traditional equal-time SMD in nonequilibrium stratification. Also, the method gives much more ef...Continue Reading

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