{"id":16519814,"url":"https://github.com/zonca/mbpol_openmm_plugin_old","last_synced_at":"2025-03-02T23:40:59.342Z","repository":{"id":138271882,"uuid":"21622796","full_name":"zonca/mbpol_openmm_plugin_old","owner":"zonca","description":null,"archived":false,"fork":false,"pushed_at":"2014-10-02T21:03:35.000Z","size":2219,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":3,"default_branch":"master","last_synced_at":"2025-01-13T10:30:20.199Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"C++","has_issues":false,"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/zonca.png","metadata":{"files":{"readme":"README.md","changelog":"CHANGELOG.md","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":"2014-07-08T17:34:06.000Z","updated_at":"2014-10-02T21:05:11.000Z","dependencies_parsed_at":"2023-03-15T04:01:31.788Z","dependency_job_id":null,"html_url":"https://github.com/zonca/mbpol_openmm_plugin_old","commit_stats":null,"previous_names":[],"tags_count":5,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/zonca%2Fmbpol_openmm_plugin_old","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/zonca%2Fmbpol_openmm_plugin_old/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/zonca%2Fmbpol_openmm_plugin_old/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/zonca%2Fmbpol_openmm_plugin_old/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/zonca","download_url":"https://codeload.github.com/zonca/mbpol_openmm_plugin_old/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":241587916,"owners_count":19986627,"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":"2024-10-11T16:48:31.188Z","updated_at":"2025-03-02T23:40:59.324Z","avatar_url":"https://github.com/zonca.png","language":"C++","funding_links":[],"categories":[],"sub_categories":[],"readme":"MBPol plugin for OpenMM\n=======================\n\n`mbpol` is a plugin for the `OpenMM` toolkit for molecular simulations.\n\nIt implements the `MBPol` force field, available components are:\n\n* `MBPolReferenceElectrostaticsForce`\n* `MBPolReferenceOneBodyForce`\n* `MBPolReferenceTwoBodyForce`\n* `MBPolReferenceThreeBodyForce`\n* `MBPolReferenceDispersionForce`\n\nAs of version `0.4.0`, only the `Reference` platform, i.e. single threaded C++ on CPU, is supported.\n\n## Requirements\n\n* `OpenMM` built from a July 2014 or later snapshot of the Github repository \u003chttps://github.com/SimTk/openmm\u003e master branch\n\n## How to install\n\n* Clone the `mbpol` plugin source from Github:\n  \u003chttps://github.com/sdsc/mbpol_openmm_plugin\u003e\n* Create the `build_mbpol` folder outside of the source folder\n* Configure the build by running `ccmake -i ../mbpol_openmm_plugin` inside the `build_mbpol` folder\n* Make sure to set `OPENMM_BUILD_MBPOL_PLUGIN` to `ON` and `OPENMM_BUILD_MBPOL_CUDA_LIB` to `OFF` (not supported yet), `CMAKE_INSTALL_PREFIX` should contain the path to the installed `OpenMM`, by default `/usr/local/openmm`.\n* Run `make` to compile the C++ library\n* Run `sudo make install` to install the `mbpol` dynamic library to the\n  `openmm` folder\n* Run `make PythonInstall` to install the Python wrapper, it requires\n  Python and `swig`, the best is to use Anaconda\n\n## Example simulations\n\n* C++:\n  \u003chttps://github.com/sdsc/mbpol_openmm_plugin/blob/master/examples/Simulate14WaterCluster/Simulate14WaterCluster.cpp\u003e, see the documentation in the `examples/` folder.\n* IPython Notebook: \u003chttps://github.com/sdsc/mbpol_openmm_plugin/blob/master/python/water14.ipynb\u003e\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fzonca%2Fmbpol_openmm_plugin_old","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fzonca%2Fmbpol_openmm_plugin_old","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fzonca%2Fmbpol_openmm_plugin_old/lists"}