Rational Construction of Stochastic Numerical Methods for Molecular Sampling
Rational Construction of Stochastic Numerical Methods for Molecular Sampling
In this article, we focus on the sampling of the configurational Gibbs–Boltzmann distribution, that is, the calculation of averages of functions of the position coordinates of a molecular N-body system modeled at constant temperature. Using the Baker–Campbell–Hausdorff expansion, we compare Langevin dynamics integrators in terms of their invariant distributions and …