{"action":"created","issue":{"url":"https://api.github.com/repos/open-forcefield-group/open-forcefield-tools/issues/1","repository_url":"https://api.github.com/repos/open-forcefield-group/open-forcefield-tools","labels_url":"https://api.github.com/repos/open-forcefield-group/open-forcefield-tools/issues/1/labels{/name}","comments_url":"https://api.github.com/repos/open-forcefield-group/open-forcefield-tools/issues/1/comments","events_url":"https://api.github.com/repos/open-forcefield-group/open-forcefield-tools/issues/1/events","html_url":"https://github.com/open-forcefield-group/open-forcefield-tools/issues/1","id":152676845,"number":1,"title":"Discuss: PropertyCalculator and PropertyEstimator frameworks?","user":{"login":"davidlmobley","id":7132257,"avatar_url":"https://avatars.githubusercontent.com/u/7132257?v=3","gravatar_id":"","url":"https://api.github.com/users/davidlmobley","html_url":"https://github.com/davidlmobley","followers_url":"https://api.github.com/users/davidlmobley/followers","following_url":"https://api.github.com/users/davidlmobley/following{/other_user}","gists_url":"https://api.github.com/users/davidlmobley/gists{/gist_id}","starred_url":"https://api.github.com/users/davidlmobley/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/davidlmobley/subscriptions","organizations_url":"https://api.github.com/users/davidlmobley/orgs","repos_url":"https://api.github.com/users/davidlmobley/repos","events_url":"https://api.github.com/users/davidlmobley/events{/privacy}","received_events_url":"https://api.github.com/users/davidlmobley/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":13,"created_at":"2016-05-03T00:40:28Z","updated_at":"2016-05-25T04:27:15Z","closed_at":null,"body":"So, my group could go ahead and start doing things like running density calculations of solutions using `OpenMM`, but it would be good to cast this into the framework of what we will need for `PropertyCalculator` and `PropertyEstimator`, and these two will need to share some sort of data structure (i.e. in that `PropertyEstimator` will presumably be using information from existing simulations which have already been run in order to make estimates). \r\n\r\nWhat information will these be taking in and returning, and what sort of data structure are we envisioning? We discussed them taking in an OpenMM system, I believe, and computing a specified property (Or would `PropertyEstimator` take in a perturbation to an existing system?). However, `PropertyEstimator` will at least need access to stored trajectory information among other things - likely some sort of library of what systems have been run already. Perhaps we'd be providing a set of OpenMM systems and the corresponding property/uncertainty estimates for those systems? \r\n\r\n@mrshirts ?  @jchodera ?"},"comment":{"url":"https://api.github.com/repos/open-forcefield-group/open-forcefield-tools/issues/comments/221470142","html_url":"https://github.com/open-forcefield-group/open-forcefield-tools/issues/1#issuecomment-221470142","issue_url":"https://api.github.com/repos/open-forcefield-group/open-forcefield-tools/issues/1","id":221470142,"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":"2016-05-25T04:27:15Z","updated_at":"2016-05-25T04:27:15Z","body":"Is it possible for you to compile a list of data we want to include, both in the short term and long term?\r\n\r\nFor example:\r\n\r\n### Short term\r\n* mass density of neat liquid\r\n* mass density of binary mixture\r\n* enthalpy of vaporization of neat liquid\r\n* enthalpy of mixing of neat liquid\r\n\r\n### Intermediate term\r\n* hydration free energy of molecule A in liquid B (or activity coefficient of A in B)\r\n* speed of sound in neat liquid\r\n\r\n### Long term\r\n* intramolecular NOEs of molecule A in solvent B"}}
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