{
  "abstract": "The fast multipole method (FMM) for computing Coulombic forces in molecular dynamics (MD) simulations offers benefits for a variety of systems, including nonperiodic configurations such as molecules in vacuum and large-scale systems where many other approaches encounter limitations. Because FMM parameters govern both simulation accuracy and computational performance, and because the optimal solution is highly system-dependent, we have developed FMM-AutoOpt for the automated benchmarking of FMM parameters with GROMACS. Relying solely on standard Python libraries and GROMACS FMM (Kohnke, B.; et al.J. Chem. Theory Comput.2020, 16, 6938-6949.), the tool is versatile and flexible, facilitating rapid parameter screening to ensure optimal performance and high simulation accuracy.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry for Life Sciences, Uppsala University, SE-75123Uppsala, Sweden."
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Louise J Persson",
      "orcid": "0000-0001-7300-4019"
    },
    {
      "affs": [
        0
      ],
      "name": "Erik G Marklund",
      "orcid": "0000-0002-9804-5009"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/cpqq1ca36xs4m.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jcim.6c01211",
  "fulltext_url": "https://europepmc.org/articles/PMC13625960",
  "id": "cpqq1ca36xs4m",
  "issns": [
    "1549-9596",
    "1549-960X"
  ],
  "landing_url": "https://europepmc.org/article/MED/42906030",
  "language": "eng",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7208741761",
  "pdf_url": "https://europepmc.org/articles/PMC13625960?pdf=render",
  "pmcid": "PMC13625960",
  "pmid": "42906030",
  "published": "2026-09-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/cpqq1ca36xs4m.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:19:57Z",
      "native_id": "MED:42906030",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42906030"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "FMM-AutoOpt: A Python Tool for Automated GROMACS FMM Parameter Optimization.",
  "title_text": "FMM-AutoOpt: A Python Tool for Automated GROMACS FMM Parameter Optimization.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:19:57Z",
  "url": "https://research.draconitic.com/paper/cpqq1ca36xs4m",
  "venue": "Journal of chemical information and modeling",
  "versions": []
}