Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials.

ABSTRACT: Collective variable-based enhanced sampling methods are routinely used on systems with metastable states, where high free energy barriers impede the proper sampling of the free energy landscapes when using conventional molecular dynamics simulations. One such method is variationally enhanced sampling (VES), which is based on a variational principle where a bias potential in the space of some chosen slow degrees of freedom, or collective variables, is constructed by minimizing a convex functional. In practice, the bias potential is taken as a linear expansion in some basis function set. So far, primarily basis functions delocalized in the collective variable space, like plane waves, Chebyshev, or Legendre polynomials, have been used. However, there has not been an extensive study of how the

SUBMITTER: Pampel B 

PROVIDER: S-EPMC9281396 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature