{"action":"created","issue":{"url":"https://api.github.com/repos/NMRLipids/NmrLipidsCholXray/issues/4","repository_url":"https://api.github.com/repos/NMRLipids/NmrLipidsCholXray","labels_url":"https://api.github.com/repos/NMRLipids/NmrLipidsCholXray/issues/4/labels{/name}","comments_url":"https://api.github.com/repos/NMRLipids/NmrLipidsCholXray/issues/4/comments","events_url":"https://api.github.com/repos/NMRLipids/NmrLipidsCholXray/issues/4/events","html_url":"https://github.com/NMRLipids/NmrLipidsCholXray/issues/4","id":64291485,"number":4,"title":"Reproducibility of Charmm results in original paper","user":{"login":"ohsOllila","id":7114769,"avatar_url":"https://avatars.githubusercontent.com/u/7114769?v=3","gravatar_id":"","url":"https://api.github.com/users/ohsOllila","html_url":"https://github.com/ohsOllila","followers_url":"https://api.github.com/users/ohsOllila/followers","following_url":"https://api.github.com/users/ohsOllila/following{/other_user}","gists_url":"https://api.github.com/users/ohsOllila/gists{/gist_id}","starred_url":"https://api.github.com/users/ohsOllila/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/ohsOllila/subscriptions","organizations_url":"https://api.github.com/users/ohsOllila/orgs","repos_url":"https://api.github.com/users/ohsOllila/repos","events_url":"https://api.github.com/users/ohsOllila/events{/privacy}","received_events_url":"https://api.github.com/users/ohsOllila/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":27,"created_at":"2015-03-25T15:00:24Z","updated_at":"2016-09-14T17:18:06Z","closed_at":null,"body":"The order parameters for POPC acyl chain with CHARMM36 model are larger than in experiments in figure https://github.com/NMRLipids/NmrLipidsCholXray/blob/master/FIGS/OrderParametersCHOL.jpg.\r\nThe results look similar as reported by Piggot et al. [Fig. 5 in dx.doi.org/10.1021/ct3003157 | J. Chem. Theory Comput. 2012, 8, 4593−4609].\r\nHowever, in the original CHARMM36 paper a better agreement with experiments is reported [Fig. 9 inhttp://dx.doi.org/10.1021/jp101759q, J. Phys. Chem. B, Vol. 114, No. 23, 2010]. This is similar difference as in area per molecule.\r\n\r\nI think that it is necessary to find out what is the reason for this. Does CHARMM36 really have too condensed bilayer, or if there is something wrong in the Gromacs conversion?\r\n"},"comment":{"url":"https://api.github.com/repos/NMRLipids/NmrLipidsCholXray/issues/comments/247087914","html_url":"https://github.com/NMRLipids/NmrLipidsCholXray/issues/4#issuecomment-247087914","issue_url":"https://api.github.com/repos/NMRLipids/NmrLipidsCholXray/issues/4","id":247087914,"user":{"login":"mattijavanainen","id":4508782,"avatar_url":"https://avatars.githubusercontent.com/u/4508782?v=3","gravatar_id":"","url":"https://api.github.com/users/mattijavanainen","html_url":"https://github.com/mattijavanainen","followers_url":"https://api.github.com/users/mattijavanainen/followers","following_url":"https://api.github.com/users/mattijavanainen/following{/other_user}","gists_url":"https://api.github.com/users/mattijavanainen/gists{/gist_id}","starred_url":"https://api.github.com/users/mattijavanainen/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/mattijavanainen/subscriptions","organizations_url":"https://api.github.com/users/mattijavanainen/orgs","repos_url":"https://api.github.com/users/mattijavanainen/repos","events_url":"https://api.github.com/users/mattijavanainen/events{/privacy}","received_events_url":"https://api.github.com/users/mattijavanainen/received_events","type":"User","site_admin":false},"created_at":"2016-09-14T17:18:06Z","updated_at":"2016-09-14T17:18:06Z","body":"Tom, if you did not notice, I posted some POPC simulations run with Gromacs 5.0.7 to the blog, see: https://doi.org/10.5281/zenodo.61649"}}
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