{"action":"created","issue":{"url":"https://api.github.com/repos/MobleyLab/off-ffcompare/issues/46","repository_url":"https://api.github.com/repos/MobleyLab/off-ffcompare","labels_url":"https://api.github.com/repos/MobleyLab/off-ffcompare/issues/46/labels{/name}","comments_url":"https://api.github.com/repos/MobleyLab/off-ffcompare/issues/46/comments","events_url":"https://api.github.com/repos/MobleyLab/off-ffcompare/issues/46/events","html_url":"https://github.com/MobleyLab/off-ffcompare/issues/46","id":227767403,"number":46,"title":"OPLS input and behavior","user":{"login":"bannanc","id":11968541,"avatar_url":"https://avatars0.githubusercontent.com/u/11968541?v=3","gravatar_id":"","url":"https://api.github.com/users/bannanc","html_url":"https://github.com/bannanc","followers_url":"https://api.github.com/users/bannanc/followers","following_url":"https://api.github.com/users/bannanc/following{/other_user}","gists_url":"https://api.github.com/users/bannanc/gists{/gist_id}","starred_url":"https://api.github.com/users/bannanc/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/bannanc/subscriptions","organizations_url":"https://api.github.com/users/bannanc/orgs","repos_url":"https://api.github.com/users/bannanc/repos","events_url":"https://api.github.com/users/bannanc/events{/privacy}","received_events_url":"https://api.github.com/users/bannanc/received_events","type":"User","site_admin":false},"labels":[{"id":549442438,"url":"https://api.github.com/repos/MobleyLab/off-ffcompare/labels/minor","name":"minor","color":"e99695","default":false},{"id":459614445,"url":"https://api.github.com/repos/MobleyLab/off-ffcompare/labels/question","name":"question","color":"cc317c","default":true}],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":3,"created_at":"2017-05-10T18:17:58Z","updated_at":"2017-05-11T22:33:06Z","closed_at":null,"body":"@nthi0625 and @vtlim \r\nI'll appologize now for not looking at this more closely sooner. \r\nI hadn't used the OPLS script before today, but there are a couple of other things I think it needs/should do\r\n\r\n1. It should raise an error if the schrodinger tool directory doesn't exist, its possible that the \"$SCHRODINGER/...\" should actually just be an input with $SCHRODINGER as the default; since technically a user can name this directory whatever they want. \r\n\r\n2. I think it would be best if like in min_oe_openMM you could run both OPLS3 and OPLS2005 at the same time, is there a reason why it doesn't just do both?\r\n\r\n"},"comment":{"url":"https://api.github.com/repos/MobleyLab/off-ffcompare/issues/comments/300934968","html_url":"https://github.com/MobleyLab/off-ffcompare/issues/46#issuecomment-300934968","issue_url":"https://api.github.com/repos/MobleyLab/off-ffcompare/issues/46","id":300934968,"user":{"login":"bannanc","id":11968541,"avatar_url":"https://avatars0.githubusercontent.com/u/11968541?v=3","gravatar_id":"","url":"https://api.github.com/users/bannanc","html_url":"https://github.com/bannanc","followers_url":"https://api.github.com/users/bannanc/followers","following_url":"https://api.github.com/users/bannanc/following{/other_user}","gists_url":"https://api.github.com/users/bannanc/gists{/gist_id}","starred_url":"https://api.github.com/users/bannanc/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/bannanc/subscriptions","organizations_url":"https://api.github.com/users/bannanc/orgs","repos_url":"https://api.github.com/users/bannanc/repos","events_url":"https://api.github.com/users/bannanc/events{/privacy}","received_events_url":"https://api.github.com/users/bannanc/received_events","type":"User","site_admin":false},"created_at":"2017-05-11T22:33:06Z","updated_at":"2017-05-11T22:33:06Z","body":"In PR #47 I addressed the follow:\r\n\r\n1. Checks the input directory\r\n2. Checks that the environment variable $SCHRODINGER exists\r\n3. It can run 1 or both of 2005 or 3 based on which output directory it was given. \r\n4. It skips the molecule if the output file exists, but I like your option of checking the size. \r\n\r\nI also don't check if the input file is empty, I don't know if that is necessary or not"}}
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