{"action":"created","issue":{"url":"https://api.github.com/repos/ParmEd/ParmEd/issues/486","labels_url":"https://api.github.com/repos/ParmEd/ParmEd/issues/486/labels{/name}","comments_url":"https://api.github.com/repos/ParmEd/ParmEd/issues/486/comments","events_url":"https://api.github.com/repos/ParmEd/ParmEd/issues/486/events","html_url":"https://github.com/ParmEd/ParmEd/issues/486","id":120085440,"number":486,"title":"Add support for writing (and reading) ffxml files from OpenMM","user":{"login":"swails","id":779022,"avatar_url":"https://avatars.githubusercontent.com/u/779022?v=3","gravatar_id":"","url":"https://api.github.com/users/swails","html_url":"https://github.com/swails","followers_url":"https://api.github.com/users/swails/followers","following_url":"https://api.github.com/users/swails/following{/other_user}","gists_url":"https://api.github.com/users/swails/gists{/gist_id}","starred_url":"https://api.github.com/users/swails/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/swails/subscriptions","organizations_url":"https://api.github.com/users/swails/orgs","repos_url":"https://api.github.com/users/swails/repos","events_url":"https://api.github.com/users/swails/events{/privacy}","received_events_url":"https://api.github.com/users/swails/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":7,"created_at":"2015-12-03T03:11:00Z","updated_at":"2015-12-03T04:54:29Z","closed_at":null,"body":"See pandegroup/openmm#1281"},"comment":{"url":"https://api.github.com/repos/ParmEd/ParmEd/issues/comments/161513902","html_url":"https://github.com/ParmEd/ParmEd/issues/486#issuecomment-161513902","issue_url":"https://api.github.com/repos/ParmEd/ParmEd/issues/486","id":161513902,"user":{"login":"jchodera","id":3656088,"avatar_url":"https://avatars.githubusercontent.com/u/3656088?v=3","gravatar_id":"","url":"https://api.github.com/users/jchodera","html_url":"https://github.com/jchodera","followers_url":"https://api.github.com/users/jchodera/followers","following_url":"https://api.github.com/users/jchodera/following{/other_user}","gists_url":"https://api.github.com/users/jchodera/gists{/gist_id}","starred_url":"https://api.github.com/users/jchodera/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/jchodera/subscriptions","organizations_url":"https://api.github.com/users/jchodera/orgs","repos_url":"https://api.github.com/users/jchodera/repos","events_url":"https://api.github.com/users/jchodera/events{/privacy}","received_events_url":"https://api.github.com/users/jchodera/received_events","type":"User","site_admin":false},"created_at":"2015-12-03T04:54:29Z","updated_at":"2015-12-03T04:54:29Z","body":"* Would `OpenMMParameterSet` still store all of the force parameters in the ParmEd AKMA (with weird mix of radians and degrees, and picoseconds) unit-less format, or would it add `simtk.unit`-compatible units?  Or convert to natural OpenMM units, but without units attached?\r\n* Besides the units, converting to OpenMM is mostly multiplying force constants by 2 here and there, right?\r\n* Could we spec out the functions that would be defined in `OpenMMParameterSet` a bit more, as well as what the object fields (members) would be and what format they would be in?\r\n\r\nI think this would be\r\n```\r\nclass OpenMMParameterSet(ParmaeterSet):\r\n...\r\n    @classmethod\r\n    def from_parameterset(parameter_set):\r\n        \"Return an OpenMMParameterSet given a ParameterSet\"\r\n        ...\r\n    def save(fname, format=None):\r\n         \"Save the parameter set, working out format from automatically or from `format`.\"\r\n         ...\r\n    def _omm_types_ffxml():\r\n        \"Build ffxml section for atom types.\"\r\n    def _omm_residues_ffxml():\r\n        \"Build ffxml section for residue definitions.\"\r\n    def _omm_bond_ffxml():\r\n        \"Build ffxml section for HarmonicBondForce terms.\"\r\n    def _omm_angle_ffxml():\r\n    def _omm_dihedral_ffxml():\r\n    def _omm_nonbonded_ffxml():\r\n    ...\r\n```"}}