GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00585
Abstract: Two of the most widely used Langevin integrators for molecular dynamics simulations are the GROMACS Stochastic Dynamics (GSD) integrator and the splitting method BAOAB. In this letter, we show that the GROMACS Stochastic Dynamics integrator… read more here.
Keywords: configurational sampling; dynamics baoab; baoab equivalent; equivalent configurational ... See more keywords