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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… Click to show full 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.
Keywords:
configurational sampling;
dynamics baoab;
baoab equivalent;
equivalent configurational;
stochastic dynamics;
gromacs stochastic
Journal Title: Journal of chemical theory and computation
Year Published: 2022
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Journal Title: Journal of chemical theory and computation
Year Published: 2022
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!