{"action":"created","issue":{"url":"https://api.github.com/repos/ericchansen/q2mm/issues/30","repository_url":"https://api.github.com/repos/ericchansen/q2mm","labels_url":"https://api.github.com/repos/ericchansen/q2mm/issues/30/labels{/name}","comments_url":"https://api.github.com/repos/ericchansen/q2mm/issues/30/comments","events_url":"https://api.github.com/repos/ericchansen/q2mm/issues/30/events","html_url":"https://github.com/ericchansen/q2mm/issues/30","id":160343974,"number":30,"title":"Hessian inversion","user":{"login":"peonor","id":13980212,"avatar_url":"https://avatars.githubusercontent.com/u/13980212?v=3","gravatar_id":"","url":"https://api.github.com/users/peonor","html_url":"https://github.com/peonor","followers_url":"https://api.github.com/users/peonor/followers","following_url":"https://api.github.com/users/peonor/following{/other_user}","gists_url":"https://api.github.com/users/peonor/gists{/gist_id}","starred_url":"https://api.github.com/users/peonor/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/peonor/subscriptions","organizations_url":"https://api.github.com/users/peonor/orgs","repos_url":"https://api.github.com/users/peonor/repos","events_url":"https://api.github.com/users/peonor/events{/privacy}","received_events_url":"https://api.github.com/users/peonor/received_events","type":"User","site_admin":false},"labels":[{"url":"https://api.github.com/repos/ericchansen/q2mm/labels/enhancement","name":"enhancement","color":"84b6eb"}],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":4,"created_at":"2016-06-15T05:56:03Z","updated_at":"2016-06-15T15:48:43Z","closed_at":null,"body":"Where did the old technique with setting a large positive value for the negative eigenvalue go? We've mostly replaced it with the new, \"natural\" TSFF where we just set the weight to zero, but there are still some cases where we'd like the old technique available, and I can't find it now. Just to be clear, we do not need to create the modified Hessian, just replace the reference value for the first eigenvalue with a large positive in the reference data and use it with a non-zero weight.\r\n\r\nThe application I need it for right now is a final step where the force field has been converged to the \"natural\" values, taking out the force constants only for the breaking and forming bonds (and maybe some angles including them if they also ended up with too low values), and rerun ONLY those parameters with the modified Hessian. See Elaines and my 2015 article in JCC, the \"F-SN2\" TS, for motivation."},"comment":{"url":"https://api.github.com/repos/ericchansen/q2mm/issues/comments/226230586","html_url":"https://github.com/ericchansen/q2mm/issues/30#issuecomment-226230586","issue_url":"https://api.github.com/repos/ericchansen/q2mm/issues/30","id":226230586,"user":{"login":"ericchansen","id":5395779,"avatar_url":"https://avatars.githubusercontent.com/u/5395779?v=3","gravatar_id":"","url":"https://api.github.com/users/ericchansen","html_url":"https://github.com/ericchansen","followers_url":"https://api.github.com/users/ericchansen/followers","following_url":"https://api.github.com/users/ericchansen/following{/other_user}","gists_url":"https://api.github.com/users/ericchansen/gists{/gist_id}","starred_url":"https://api.github.com/users/ericchansen/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/ericchansen/subscriptions","organizations_url":"https://api.github.com/users/ericchansen/orgs","repos_url":"https://api.github.com/users/ericchansen/repos","events_url":"https://api.github.com/users/ericchansen/events{/privacy}","received_events_url":"https://api.github.com/users/ericchansen/received_events","type":"User","site_admin":false},"created_at":"2016-06-15T15:48:43Z","updated_at":"2016-06-15T15:48:43Z","body":"And lastly since I keep thinking of things, always inverting the Hessian as you mentioned Per-Ola would cause problems for optimizing GSFFs."}}
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