Well-Tempered Variational Approach to Enhanced Sampling

作者：Valsson Omar^*; Parrinello Michele

来源：Journal of Chemical Theory and Computation, 2015, 11(5): 1996-2002.

DOI：10.1021/acs.jctc.5b00076

We propose a simple yet effective iterative scheme that allows us to employ the well-tempered distribution as a target distribution for the collective variables in our recently introduced variational approach to enhanced sampling and free energy calculations [Valsson and Parrinello Phys. Rev. Lett. 2014, 113, 090601]. The performance of the scheme is evaluated for the three-dimensional free energy surface of alanine tetrapeptide where the convergence can be rather poor when employing the uniform target distribution. Using the well-tempered target distribution on the other hand results in a significant improvement in convergence. The results observed in this paper indicate that the well-tempered distribution is in most cases the preferred and recommended choice for the target distribution in the variational approach.

• 出版日期2015-5