{"action":"opened","issue":{"url":"https://api.github.com/repos/ramess101/IFPSC_10/issues/20","repository_url":"https://api.github.com/repos/ramess101/IFPSC_10","labels_url":"https://api.github.com/repos/ramess101/IFPSC_10/issues/20/labels{/name}","comments_url":"https://api.github.com/repos/ramess101/IFPSC_10/issues/20/comments","events_url":"https://api.github.com/repos/ramess101/IFPSC_10/issues/20/events","html_url":"https://github.com/ramess101/IFPSC_10/issues/20","id":356939814,"node_id":"MDU6SXNzdWUzNTY5Mzk4MTQ=","number":20,"title":"Simulation time","user":{"login":"ramess101","id":23408516,"node_id":"MDQ6VXNlcjIzNDA4NTE2","avatar_url":"https://avatars3.githubusercontent.com/u/23408516?v=4","gravatar_id":"","url":"https://api.github.com/users/ramess101","html_url":"https://github.com/ramess101","followers_url":"https://api.github.com/users/ramess101/followers","following_url":"https://api.github.com/users/ramess101/following{/other_user}","gists_url":"https://api.github.com/users/ramess101/gists{/gist_id}","starred_url":"https://api.github.com/users/ramess101/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/ramess101/subscriptions","organizations_url":"https://api.github.com/users/ramess101/orgs","repos_url":"https://api.github.com/users/ramess101/repos","events_url":"https://api.github.com/users/ramess101/events{/privacy}","received_events_url":"https://api.github.com/users/ramess101/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":0,"created_at":"2018-09-04T19:11:27Z","updated_at":"2018-09-04T19:11:27Z","closed_at":null,"author_association":"OWNER","body":"@mostafa-razavi \r\n\r\nI had not asked you previously to run simulations for the challenge compound because it did not seem necessary and there was no clear distinction between which jobs you or I should run (i.e. we aren't simulating various force fields). However, I am nervous about having enough computational resources to finish all the required simulations by the challenge deadline (10/7). The main reason for this problem is that at the highest pressures we need extremely long simulations, and sometimes I have to rerun those simulations because they were not long enough. I cannot simply overshoot with the simulation time because the post data analysis is also very slow as the file size becomes inordinately large. \r\n\r\nI am currently running simulations using 400 molecules, even though I know that a 200 molecule system would run about twice as fast and should not deviate considerably from the 400 molecule results. I would like to transition to a 200 molecule system, and I thought that it would make sense to include you in this effort.\r\n\r\nWould you be able to simulate 224TMHexane with Potoff, 1.0 nm cut-off, 200 molecules, LINCS, 50-60 replicates, NPT first, for rho = 0 to 7? \r\n\r\nI will run rho = 8 to 12 (the higher pressure, long simulations). I need to update the GitHub repository files, so don't start running any simulations until I give you the go ahead.\r\n\r\nPlease let me know if you have any concerns\r\n\r\nThanks"}}
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