title: Well-Tempered Variational Approach to Enhanced Sampling.
abstract: 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.
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zurich , c/o USI Campus, Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland.|Facoltà di Informatica, Instituto di Scienze Computationali, and National Center for Computational Design and Discovery of Novel Materials MARVEL, Università della Svizzera italiana (USI) , Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland.
authors.forename: Omar
authors.initials: O
authors.lastname: Valsson
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zurich , c/o USI Campus, Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland.|Facoltà di Informatica, Instituto di Scienze Computationali, and National Center for Computational Design and Discovery of Novel Materials MARVEL, Università della Svizzera italiana (USI) , Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland.
authors.forename: Michele
authors.initials: M
authors.lastname: Parrinello