GROMACS Stochastic Dynamics and BAOAB are equivalent configurational\n sampling algorithms

Abstract

Two of the most widely used Langevin integrators for molecular dynamics\nsimulations are the GROMACS Stochastic Dynamics (GSD) integrator and the\nsplitting method BAOAB. In this letter, we show that the GROMACS Stochastic\nDynamics integrator is equal to the less frequently used splitting method BAOA.\nIt immediately follows that GSD and BAOAB sample the same configurations and\nhave the same high configurational accuracy. Our numerical results indicate\nthat GSD/BAOA has higher kinetic accuracy than BAOAB.\n