{"action":"created","issue":{"url":"https://api.github.com/repos/pandegroup/openmm/issues/886","labels_url":"https://api.github.com/repos/pandegroup/openmm/issues/886/labels{/name}","comments_url":"https://api.github.com/repos/pandegroup/openmm/issues/886/comments","events_url":"https://api.github.com/repos/pandegroup/openmm/issues/886/events","html_url":"https://github.com/pandegroup/openmm/issues/886","id":72269851,"number":886,"title":"[FR] Solvate with fixed number of waters","user":{"login":"cxhernandez","id":5142365,"avatar_url":"https://avatars.githubusercontent.com/u/5142365?v=3","gravatar_id":"","url":"https://api.github.com/users/cxhernandez","html_url":"https://github.com/cxhernandez","followers_url":"https://api.github.com/users/cxhernandez/followers","following_url":"https://api.github.com/users/cxhernandez/following{/other_user}","gists_url":"https://api.github.com/users/cxhernandez/gists{/gist_id}","starred_url":"https://api.github.com/users/cxhernandez/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/cxhernandez/subscriptions","organizations_url":"https://api.github.com/users/cxhernandez/orgs","repos_url":"https://api.github.com/users/cxhernandez/repos","events_url":"https://api.github.com/users/cxhernandez/events{/privacy}","received_events_url":"https://api.github.com/users/cxhernandez/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":20,"created_at":"2015-04-30T20:16:34Z","updated_at":"2015-05-01T17:33:20Z","closed_at":null,"body":"I think one thing that's been a big headache for people who are trying to make reproducible clones of simulations has been getting a fixed number of solvent molecules. I think It would be nice to add this functionality into `Modeller`. \r\n\r\nI have a prototype of the code on this [gist](https://gist.github.com/cxhernandez/5afae8cce3dcb034ee95), which is based off of @choderalab's [Ensembler](https://github.com/choderalab/ensembler/blob/aa3cfe690017ad0bb3dce49158ce8e6f31fb0127/ensembler/refinement.py#L565-L683) code."},"comment":{"url":"https://api.github.com/repos/pandegroup/openmm/issues/comments/98183807","html_url":"https://github.com/pandegroup/openmm/issues/886#issuecomment-98183807","issue_url":"https://api.github.com/repos/pandegroup/openmm/issues/886","id":98183807,"user":{"login":"peastman","id":4379786,"avatar_url":"https://avatars.githubusercontent.com/u/4379786?v=3","gravatar_id":"","url":"https://api.github.com/users/peastman","html_url":"https://github.com/peastman","followers_url":"https://api.github.com/users/peastman/followers","following_url":"https://api.github.com/users/peastman/following{/other_user}","gists_url":"https://api.github.com/users/peastman/gists{/gist_id}","starred_url":"https://api.github.com/users/peastman/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/peastman/subscriptions","organizations_url":"https://api.github.com/users/peastman/orgs","repos_url":"https://api.github.com/users/peastman/repos","events_url":"https://api.github.com/users/peastman/events{/privacy}","received_events_url":"https://api.github.com/users/peastman/received_events","type":"User","site_admin":false},"created_at":"2015-05-01T17:33:20Z","updated_at":"2015-05-01T17:33:20Z","body":"> You can't compare extensive quantities between simulations of the same solute when the atom counts are different (e.g., potential energies).\r\n\r\nSorry, I wasn't clear.  I was referring to John's second point, not his first one."}}