arXiv Open Access 2022

GROMACS Stochastic Dynamics and BAOAB are equivalent configurational sampling algorithms

Stefanie Kieninger Bettina G. Keller

Lihat Sumber

Abstrak

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.

Topik & Kata Kunci

physics.comp-ph physics.chem-ph

Penulis (2)

Stefanie Kieninger

Bettina G. Keller

Format Sitasi

APA MLA BibTeX

Kieninger, S., Keller, B.G. (2022). GROMACS Stochastic Dynamics and BAOAB are equivalent configurational sampling algorithms. https://arxiv.org/abs/2204.02105

Akses Cepat

Lihat di Sumber

Informasi Jurnal

Tahun Terbit: 2022
Bahasa: en
Sumber Database: arXiv
Akses: Open Access ✓