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GROMACS Stochastic Dynamics and BAOAB are equivalent configurational sampling algorithms

St. Kieninger, B. G. Keller – 2022

Two of the most widely used Langevin integrators for molecular dynamics simulations are the GROMACS Stochastic Dynamics (GSD) integrator and the splitting method BAOAB. 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.

Title
GROMACS Stochastic Dynamics and BAOAB are equivalent configurational sampling algorithms
Author
St. Kieninger, B. G. Keller
Date
2022
Identifier
10.48550/arXiv.2204.02105
Source(s)
Citation
arXiv
Type
Text