{"id":22353970,"url":"https://github.com/yesint/umbr_int","last_synced_at":"2025-10-16T07:53:26.617Z","repository":{"id":221696867,"uuid":"755134632","full_name":"yesint/umbr_int","owner":"yesint","description":"Implementation of Umbrella Integration algorithm for unbiasing Umbrella Sampling simulations","archived":false,"fork":false,"pushed_at":"2024-03-30T09:15:20.000Z","size":18,"stargazers_count":1,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"main","last_synced_at":"2025-01-31T13:43:40.419Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"cc0-1.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/yesint.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2024-02-09T13:48:38.000Z","updated_at":"2024-03-01T12:31:31.000Z","dependencies_parsed_at":"2024-02-09T15:01:08.152Z","dependency_job_id":"b6ecb503-923c-4ebe-8b86-2a41ad8db7e7","html_url":"https://github.com/yesint/umbr_int","commit_stats":null,"previous_names":["yesint/umbr_int"],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/yesint%2Fumbr_int","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/yesint%2Fumbr_int/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/yesint%2Fumbr_int/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/yesint%2Fumbr_int/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/yesint","download_url":"https://codeload.github.com/yesint/umbr_int/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":245652977,"owners_count":20650607,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","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":"2024-12-04T13:10:37.399Z","updated_at":"2025-10-16T07:53:26.540Z","avatar_url":"https://github.com/yesint.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# umbr_int\nImplementation of Umbrella Integration algorithm for unbiasing Umbrella Sampling simulations\n\nThe [method](https://doi.org/10.1063/1.2052648) is taken from: Johannes Kästner and Walter Thiel, \"Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: \"Umbrella integration\", J. Chem. Phys. 123, 144104 (2005).\n\nThis repository contains the pure Pyton implementation and an example toml input file.\n\nThe file umbr_int.f90 is my original implementation in fortran90 from 2007, which is left here for nostalgic reasons :)\n\nUsage:\n    python3 umbr_int.py inp.toml","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fyesint%2Fumbr_int","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fyesint%2Fumbr_int","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fyesint%2Fumbr_int/lists"}