{"id":48280455,"url":"https://github.com/metatensor/gromacs","last_synced_at":"2026-04-04T22:45:17.994Z","repository":{"id":322732488,"uuid":"1057212018","full_name":"metatensor/gromacs","owner":"metatensor","description":"Metatomic staging branch for GROMACS","archived":false,"fork":false,"pushed_at":"2026-03-22T16:20:09.000Z","size":169943,"stargazers_count":0,"open_issues_count":2,"forks_count":1,"subscribers_count":0,"default_branch":"metatomic","last_synced_at":"2026-03-23T05:32:58.906Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"C++","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"lgpl-2.1","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/metatensor.png","metadata":{"files":{"readme":"README","changelog":null,"contributing":null,"funding":null,"license":"COPYING","code_of_conduct":null,"threat_model":null,"audit":null,"citation":"CITATION.cff","codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":"AUTHORS","dei":null,"publiccode":null,"codemeta":null,"zenodo":null,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2025-09-15T12:27:30.000Z","updated_at":"2026-03-17T12:20:00.000Z","dependencies_parsed_at":null,"dependency_job_id":null,"html_url":"https://github.com/metatensor/gromacs","commit_stats":null,"previous_names":["metatensor/gromacs"],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/metatensor/gromacs","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/metatensor%2Fgromacs","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/metatensor%2Fgromacs/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/metatensor%2Fgromacs/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/metatensor%2Fgromacs/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/metatensor","download_url":"https://codeload.github.com/metatensor/gromacs/tar.gz/refs/heads/metatomic","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/metatensor%2Fgromacs/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":31418270,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-04-04T20:09:54.854Z","status":"ssl_error","status_checked_at":"2026-04-04T20:09:44.350Z","response_time":60,"last_error":"SSL_read: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":[],"created_at":"2026-04-04T22:45:17.127Z","updated_at":"2026-04-04T22:45:17.971Z","avatar_url":"https://github.com/metatensor.png","language":"C++","funding_links":[],"categories":[],"sub_categories":[],"readme":"               Welcome to the official version of GROMACS!\n\nIf you are familiar with Unix, it should be fairly trivial to compile and\ninstall GROMACS. GROMACS uses only the CMake build system, and our\ninstallation guide can be found at\nhttp://manual.gromacs.org/documentation/current/install-guide/index.html\n\nVisit http://forums.gromacs.org/ for discussions and advice.\nReport bugs at https://gitlab.com/gromacs/gromacs/-/issues\nOf course we will do our utmost to help you with any problems, but PLEASE \nREAD THE INSTALLATION INSTRUCTIONS BEFORE CONTACTING US!\n\nThere are also several other online resources available from the homepage, \nand special information for developers.\n\nIf you use GROMACS for research (or other purposes) make sure to reference\nthe correct version of the code. The CITATION.cff file next to this README\ncontains all metadata useful for citation.\n\nIf you are a developer, or change the source for any other reason, check\nout http://www.gromacs.org/development.\n\n                               * * * * *\n\nGROMACS is free software, distributed under the GNU Lesser General\nPublic License, version 2.1 However, scientific software is a little\nspecial compared to most other programs. Both you, we, and all other\nGROMACS users depend on the quality of the code, and when we find bugs\n(every piece of software has them) it is crucial that we can correct\nit and say that it was fixed in version X of the file or package\nrelease. For the same reason, it is important that you can reproduce\nother people's result from a certain GROMACS version.\n\nThe easiest way to avoid this kind of problems is to get your modifications\nincluded in the main distribution. We'll be happy to consider any decent \ncode. If it's a separate program it can probably be included in the contrib \ndirectory straight away (not supported by us), but for major changes in the \nmain code we appreciate if you first test that it works with (and without) \nMPI, threads, double precision, etc.\n\nIf you still want to distribute a modified version or use part of GROMACS\nin your own program, remember that the entire project must be licensed\naccording to the requirements of the LGPL v2.1 license under which you\nreceived this copy of GROMACS. We request that it must clearly be labeled as\nderived work. It should not use the name \"official GROMACS\", and make\nsure support questions are directed to you instead of the GROMACS developers.\nSorry for the hard wording, but it is meant to protect YOUR research results!\n\n                               * * * * *\n\nThe development of GROMACS is mainly funded by academic research grants. \nTo help us fund development, we humbly ask that you cite the GROMACS papers:\n\n* GROMACS: A message-passing parallel molecular dynamics implementation\n  H.J.C. Berendsen, D. van der Spoel and R. van Drunen\n  Comp. Phys. Comm. 91, 43-56 (1995)\n  DOI: https://doi.org/10.1016/0010-4655(95)00042-E\n \n* GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable\n  molecular simulation\n  B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl\n  J. Chem. Theory Comput. 4 (2008) pp. 435-447\n  DOI: https://doi.org/10.1021/ct700301q\n\n* GROMACS 4.5: a high-throughput and highly parallel open source\n  molecular simulation toolkit\n  Sander Pronk, Szilárd Páll, Roland Schulz, Per Larsson, Pär Bjelkmar,\n  Rossen Apostolov, Michael R. Shirts, Jeremy C. Smith, Peter M. Kasson,\n  David van der Spoel, Berk Hess, Erik Lindahl.\n  Bioinformatics 29 (2013) pp. 845-54\n  DOI: https://doi.org/10.1093/bioinformatics/btt055\n\n* Tackling Exascale Software Challenges in Molecular Dynamics Simulations\n  with GROMACS\n  Szilárd Páll, Mark J. Abraham, Carsten Kutzner, Berk Hess, Erik Lindahl\n  In S. Markidis \u0026 E. Laure (Eds.), Solving Software Challenges for Exascale,\n  Lecture Notes for Computer Science, 8759 (2015) pp. 3–27\n  DOI: https://doi.org/10.1007/978-3-319-15976-8_1\n\n* GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers\n  M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl,\n  SoftwareX, 1, (2015), 19-25\n  DOI: https://doi.org/10.1016/j.softx.2015.06.001\n\nThere are a lot of cool features we'd like to include in future versions,\nbut our resources are limited. All kinds of donations are welcome, both in \nform of code, hardware and funding! Industrial users who choose to pay\nfor a license pro bono (it is still LGPL and can be redistributed freely) or\ncontribute in other ways are listed as GROMACS supporters on our webpages. \nDon't hesitate to contact us if you are interested.\n\n\n                       Good luck with your simulations!\n\n                              The GROMACS Crew\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmetatensor%2Fgromacs","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmetatensor%2Fgromacs","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmetatensor%2Fgromacs/lists"}