{"id":17163412,"url":"https://github.com/gf712/mmgbsa","last_synced_at":"2025-07-26T11:32:57.596Z","repository":{"id":48818608,"uuid":"57374806","full_name":"gf712/MMGBSA","owner":"gf712","description":"Some code to extract data from Amber 15 MMGBSA.py output","archived":false,"fork":false,"pushed_at":"2021-07-10T04:46:53.000Z","size":1026,"stargazers_count":4,"open_issues_count":0,"forks_count":4,"subscribers_count":3,"default_branch":"master","last_synced_at":"2024-10-15T22:48:59.344Z","etag":null,"topics":["mmgbsa","mmpbsa","plot","python"],"latest_commit_sha":null,"homepage":"","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/gf712.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null}},"created_at":"2016-04-29T09:52:58.000Z","updated_at":"2024-07-13T14:28:10.000Z","dependencies_parsed_at":"2022-09-12T05:11:54.230Z","dependency_job_id":null,"html_url":"https://github.com/gf712/MMGBSA","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/gf712%2FMMGBSA","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/gf712%2FMMGBSA/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/gf712%2FMMGBSA/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/gf712%2FMMGBSA/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/gf712","download_url":"https://codeload.github.com/gf712/MMGBSA/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":227675835,"owners_count":17802618,"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":["mmgbsa","mmpbsa","plot","python"],"created_at":"2024-10-14T22:48:59.803Z","updated_at":"2024-12-02T05:25:22.386Z","avatar_url":"https://github.com/gf712.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"## MMGBSA parser for AMBER 15\n\nPython code to be executed from the command line.\n\nUsage info:\n```\n$ MMGBSA_parser.py --help\nusage: /Users/je714/Projects/MMGBSA/MMGBSA_parser.py\n\noptional arguments:\n  -h, --help            show this help message and exit\n  -i INFO_FILE, --info_file INFO_FILE\n                        The information file that is printed after the MMPBSA\n                        calculation. Default is _MMPBSA_info\n  -o OUTPUT_DIR, --output_dir OUTPUT_DIR\n                        Output directory for all the generated files.\n  -fo OUTPUT_FILE, --output_file OUTPUT_FILE\n                        Output file name.\n  -pt PLOT_TITLE, --plot_title PLOT_TITLE\n                        Plot title.\n  -ts TIME_STEP, --time_step TIME_STEP\n                        Time step (in ns) between frames\n  -v VERBOSE, --verbose VERBOSE\n                        Switch verbose on/off. Default is True.\n  -p PLOT, --plot PLOT  Switch plotting on/off. Default is True.\n\nScript to extract information from MMGBSA.py Amber 15 output.\n```\nFor example:\n\n```bash\nMMGBSA_parser.py -inf _MMPBSA_info\n```\n\nLeading to the following plots in ```./output_dir/```:\n\n![four_plots](http://i.imgur.com/MCNBiI8.png)\n\n![individual](http://i.imgur.com/QY1nX7s.png)","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fgf712%2Fmmgbsa","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fgf712%2Fmmgbsa","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fgf712%2Fmmgbsa/lists"}