{"action":"created","issue":{"url":"https://api.github.com/repos/michellab/BioSimSpace/issues/36","repository_url":"https://api.github.com/repos/michellab/BioSimSpace","labels_url":"https://api.github.com/repos/michellab/BioSimSpace/issues/36/labels{/name}","comments_url":"https://api.github.com/repos/michellab/BioSimSpace/issues/36/comments","events_url":"https://api.github.com/repos/michellab/BioSimSpace/issues/36/events","html_url":"https://github.com/michellab/BioSimSpace/issues/36","id":372545628,"node_id":"MDU6SXNzdWUzNzI1NDU2Mjg=","number":36,"title":"MD error with FESetup output","user":{"login":"ppxasjsm","id":3668316,"node_id":"MDQ6VXNlcjM2NjgzMTY=","avatar_url":"https://avatars2.githubusercontent.com/u/3668316?v=4","gravatar_id":"","url":"https://api.github.com/users/ppxasjsm","html_url":"https://github.com/ppxasjsm","followers_url":"https://api.github.com/users/ppxasjsm/followers","following_url":"https://api.github.com/users/ppxasjsm/following{/other_user}","gists_url":"https://api.github.com/users/ppxasjsm/gists{/gist_id}","starred_url":"https://api.github.com/users/ppxasjsm/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/ppxasjsm/subscriptions","organizations_url":"https://api.github.com/users/ppxasjsm/orgs","repos_url":"https://api.github.com/users/ppxasjsm/repos","events_url":"https://api.github.com/users/ppxasjsm/events{/privacy}","received_events_url":"https://api.github.com/users/ppxasjsm/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":1,"created_at":"2018-10-22T14:30:24Z","updated_at":"2018-10-22T14:48:03Z","closed_at":null,"author_association":"CONTRIBUTOR","body":"Running MD simulations from minimised and equilibrated FESetup output crashes using sander from amber2018. \r\n\r\nThe error zip file is attached. \r\nThe code that lead to the error is:\r\n```\r\nimport BioSimSpace as BSS\r\nsystem = BSS.IO.readMolecules(['FESetup2/_complexes/cats:CatS_155/solvated.rst7', 'FESetup2/_complexes/cats:CatS_155/solvated.parm7'])\r\nprotocol = BSS.Protocol.Production(runtime=20*BSS.Units.Time.nanosecond, frames=1000)\r\nprocess = BSS.MD.run(system, protocol)\r\nprint(process.isError())\r\nprocess.getOutput()\r\n\r\n```\r\n[md.zip](https://github.com/michellab/BioSimSpace/files/2501778/md.zip)\r\n\r\n"},"comment":{"url":"https://api.github.com/repos/michellab/BioSimSpace/issues/comments/431857295","html_url":"https://github.com/michellab/BioSimSpace/issues/36#issuecomment-431857295","issue_url":"https://api.github.com/repos/michellab/BioSimSpace/issues/36","id":431857295,"node_id":"MDEyOklzc3VlQ29tbWVudDQzMTg1NzI5NQ==","user":{"login":"lohedges","id":648557,"node_id":"MDQ6VXNlcjY0ODU1Nw==","avatar_url":"https://avatars1.githubusercontent.com/u/648557?v=4","gravatar_id":"","url":"https://api.github.com/users/lohedges","html_url":"https://github.com/lohedges","followers_url":"https://api.github.com/users/lohedges/followers","following_url":"https://api.github.com/users/lohedges/following{/other_user}","gists_url":"https://api.github.com/users/lohedges/gists{/gist_id}","starred_url":"https://api.github.com/users/lohedges/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/lohedges/subscriptions","organizations_url":"https://api.github.com/users/lohedges/orgs","repos_url":"https://api.github.com/users/lohedges/repos","events_url":"https://api.github.com/users/lohedges/events{/privacy}","received_events_url":"https://api.github.com/users/lohedges/received_events","type":"User","site_admin":false},"created_at":"2018-10-22T14:48:02Z","updated_at":"2018-10-22T14:48:02Z","author_association":"COLLABORATOR","body":"For reference, sander can't even perform a miminisation using these input files (at least with SHAKE on, which is what I was told we want to use)."}}
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