{"action":"created","issue":{"url":"https://api.github.com/repos/choderalab/yank/issues/613","repository_url":"https://api.github.com/repos/choderalab/yank","labels_url":"https://api.github.com/repos/choderalab/yank/issues/613/labels{/name}","comments_url":"https://api.github.com/repos/choderalab/yank/issues/613/comments","events_url":"https://api.github.com/repos/choderalab/yank/issues/613/events","html_url":"https://github.com/choderalab/yank/issues/613","id":197412617,"number":613,"title":"Errors thrown when recognizing GROMACS files for input","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,"assignees":[],"milestone":null,"comments":30,"created_at":"2016-12-23T18:43:54Z","updated_at":"2016-12-23T20:51:10Z","closed_at":null,"body":"I'm doing some tests using yank for solvation free energies, in this case for solvation of methanol in cyclohexane, and have run into an issue where it's not recognizing some of my GROMACS input files. Specifically, I get an error:\r\n\r\n```yank.yamlbuild.YamlParseError: System smarty-system: _system_files(['methanol.gro', 'methanol.top']) raised RuntimeError('Wrong system files type.',)```\r\n\r\nThis seems to be raised (at least by looking at the code) when the file extensions don't match `.gro` and `.top`, though in this case they do, so I'm very puzzled.\r\n\r\nI'm attaching a tarball. \r\n\r\n[dl.tar.gz](https://github.com/choderalab/yank/files/671301/dl.tar.gz)\r\n"},"comment":{"url":"https://api.github.com/repos/choderalab/yank/issues/comments/269044262","html_url":"https://github.com/choderalab/yank/issues/613#issuecomment-269044262","issue_url":"https://api.github.com/repos/choderalab/yank/issues/613","id":269044262,"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},"created_at":"2016-12-23T20:51:10Z","updated_at":"2016-12-23T20:51:10Z","body":"Not to understate the \"large forces issue\" -- I should probably note that though some of these systems appear to minimize fine (though some don't!), I'm having problems with them crashing as soon as dynamics start in Yank. "}}
{"actor":{"display_login":"davidlmobley"}}