{ "info": { "author": "Lee-Ping Wang, Robert McGibbon", "author_email": "rmcgibbo@gmail.com", "bugtrack_url": null, "classifiers": [], "description": "This program sets up and runs an OpenMM simulation in a user-friendly\nway. It is roughly equivalent to to `grompp/mdrun` in Gromacs,\n`dynamic` in Tinker, and `pmemd` in Amber.\n\nTo install this package, run `python setup.py install`. The only dependencies\nare python and OpenMM.\n\nFor the short help, run `openmm -h`. To get help on all available options,\nrun `openmm --help-all`.\n\nYou need to provide coordinates and specify a force field.\nCoordinates may come from a .pdb file. Built-in protein force fields\nand water models are shown in the help text, and you may add your own\nOpenMM force field XML files. Alternatively, you may provide AMBER\ninpcrd/prmtop files.\n\nYou may provide simulation options through the command line; all\noptions are given in the help text. Every time this program executes,\nit makes a 'configuration file' which you may use as input for future\nruns using the `--config` argument. The command line options take\npriority over those in the configuration file. This provides a\nconvenient way to customize your default options.\n\nSome nice features include:\n\n1) Extensive validation of options and checking dependencies /\nconflicts between options.\n\n2) Reports your simulation progress, including speed in ns/day and\ntime left.\n\n3) You may use units from simtk.unit on the command line when\nspecifying options with physical units. \n\n4) Suggestions are provided for typos on the command line.\n\n5) Restart files that contain state information (coordinates,\nvelocities, and unit cell vectors) from the previous run.\n\nThis program is provided as an option for users to use OpenMM without\nneeding to write a Python script. To take advantage of the full\nflexibility of OpenMM as a domain-specific language for molecular\ndynamics simulation, check out the OpenMM Script Builder located at\nhttp://builder.openmm.org.", "description_content_type": null, "docs_url": null, "download_url": "https://github.com/rmcgibbo/openmm-cmd/releases", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/rmcgibbo/openmm-cmd", "keywords": null, "license": "BSD", "maintainer": null, "maintainer_email": null, "name": "openmm", "package_url": "https://pypi.org/project/openmm/", "platform": "Windows,Linux,Mac OS-X,Solaris", "project_url": "https://pypi.org/project/openmm/", "project_urls": { "Download": "https://github.com/rmcgibbo/openmm-cmd/releases", "Homepage": "https://github.com/rmcgibbo/openmm-cmd" }, "release_url": "https://pypi.org/project/openmm/0.2/", "requires_dist": null, "requires_python": null, "summary": "OpenMM command line script", "version": "0.2" }, "last_serial": 1014495, "releases": { "0.1": [ { "comment_text": "", "digests": { "md5": "8cecbe59956a73f883f59a9cb58e50f5", "sha256": "d140db37c9530fc285e9d63815900f46f8b2994172c5beb093ac7d7cdb7ca371" }, "downloads": -1, "filename": "openmm-0.1.tar.gz", "has_sig": false, "md5_digest": "8cecbe59956a73f883f59a9cb58e50f5", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 3112536, "upload_time": "2013-08-13T00:20:34", "url": "https://files.pythonhosted.org/packages/30/ec/7b77463e93bd5c7cfa25a508e8aa4b348ad74352ef9294485502607f08ab/openmm-0.1.tar.gz" } ], "0.2": [ { "comment_text": "", "digests": { "md5": "15730c9efa42be616663accba30792e2", "sha256": "5fcea1a96018eff9870dddc3ca39d8bdf10522b10b1e1e80154c5300478b9bdc" }, "downloads": -1, "filename": "openmm-0.2.tar.gz", "has_sig": false, "md5_digest": "15730c9efa42be616663accba30792e2", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 3494545, "upload_time": "2014-02-28T02:43:30", "url": "https://files.pythonhosted.org/packages/6b/ac/2e2aadfa7aa7db5cf1b9677166b084d9ea37a55daebcb48ed434ebe0faa3/openmm-0.2.tar.gz" } ] }, "urls": [ { "comment_text": "", "digests": { "md5": "15730c9efa42be616663accba30792e2", "sha256": "5fcea1a96018eff9870dddc3ca39d8bdf10522b10b1e1e80154c5300478b9bdc" }, "downloads": -1, "filename": "openmm-0.2.tar.gz", "has_sig": false, "md5_digest": "15730c9efa42be616663accba30792e2", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 3494545, "upload_time": "2014-02-28T02:43:30", "url": "https://files.pythonhosted.org/packages/6b/ac/2e2aadfa7aa7db5cf1b9677166b084d9ea37a55daebcb48ed434ebe0faa3/openmm-0.2.tar.gz" } ] }