GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms

J Chem Theory Comput. 2022 Oct 11;18(10):5792-5798. doi: 10.1021/acs.jctc.2c00585. Epub 2022 Sep 16.

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 is equal to the less frequently used splitting method BAOA. It immediately follows that GSD and BAOAB sample the same configurations and have the same high configurational accuracy. Our numerical results indicate that GSD/BAOA has higher kinetic accuracy than BAOAB.

MeSH terms

  • Algorithms*
  • Kinetics
  • Molecular Dynamics Simulation*