{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/gromacs-stochastic-dynamics-and-baoab-are","title":"GROMACS Stochastic Dynamics and BAOAB are equivalent configurational sampling algorithms","arxiv_id":"2204.02105","date":"2022-04-05","proceeding":null,"authors":["Stefanie Kieninger","Bettina G. Keller"],"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.","url_abs":"https://arxiv.org/abs/2204.02105v2","url_pdf":"https://arxiv.org/pdf/2204.02105v2.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"gromacs-stochastic-dynamics-and-baoab-are","repo_url":"https://github.com/bkellerlab/gsd_baoa_baoab","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"none","reach":{"status":"ok"}}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":"https://syntology.ai/paper/2204.02105","atlas_url":"https://app.syntology.ai/?focus=2204.02105","mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}