{"action":"created","issue":{"url":"https://api.github.com/repos/ParmEd/ParmEd/issues/626","repository_url":"https://api.github.com/repos/ParmEd/ParmEd","labels_url":"https://api.github.com/repos/ParmEd/ParmEd/issues/626/labels{/name}","comments_url":"https://api.github.com/repos/ParmEd/ParmEd/issues/626/comments","events_url":"https://api.github.com/repos/ParmEd/ParmEd/issues/626/events","html_url":"https://github.com/ParmEd/ParmEd/issues/626","id":137632801,"number":626,"title":"AT14 parmed assigns incorrect LJ 12-6-4 C COEFF terms","user":{"login":"cbergonzo","id":17572790,"avatar_url":"https://avatars.githubusercontent.com/u/17572790?v=3","gravatar_id":"","url":"https://api.github.com/users/cbergonzo","html_url":"https://github.com/cbergonzo","followers_url":"https://api.github.com/users/cbergonzo/followers","following_url":"https://api.github.com/users/cbergonzo/following{/other_user}","gists_url":"https://api.github.com/users/cbergonzo/gists{/gist_id}","starred_url":"https://api.github.com/users/cbergonzo/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/cbergonzo/subscriptions","organizations_url":"https://api.github.com/users/cbergonzo/orgs","repos_url":"https://api.github.com/users/cbergonzo/repos","events_url":"https://api.github.com/users/cbergonzo/events{/privacy}","received_events_url":"https://api.github.com/users/cbergonzo/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":24,"created_at":"2016-03-01T17:06:40Z","updated_at":"2016-03-05T21:55:55Z","closed_at":null,"body":"Hi Jason,\r\n\r\nUsing parmed from AT 14 and the more recent version 2.2, my results for the C coefficient terms for 12-6-4 potential simulations differed. \r\nWhen I use AT 14 parmed, I get incorrect C4 terms when I use either current GIT lj_1264_pol.dat file or AT14 lj_1264_pol.dat.\r\nWhen I use parmed version 2.2 with the current GIT lj_1264_pol.dat, I get what seems like the correct C4 terms. \r\nWhen I use parmed version 2.2 with AT 14 lj_1264_pol.dat, I get an error which says CI/CT atom types have the same pol term but different vdW terms, which they do, so this error seems correct.\r\n\r\nThe differences are as follows:\r\n![image](https://cloud.githubusercontent.com/assets/17572790/13434784/604fb42c-df94-11e5-94a0-c87aa3581ad7.png)\r\n\r\nThe Cl/Cl- error is due to two different pol factors for Cl and Cl-, which is confusing since these parmtops were built the same way with the same Cl- ions (unless the Cl- ions were reamed somewhere, maybe in atomic_ions.lib?). The HO was zeroed to match the zero vdW terms for the current git. It seems like CI/CT defaulted to C* when the different pol factors couldn't be resolved. I'm not sure where the water C coefficients came from, or why K+ wasn't assigned at all.\r\n\r\nUsing current versions of both the pol file and parmed, I get what I *think* are correct C coefficient values (except for the Cl/Cl- issue which I have to sort out). Was the AT14 bug known?\r\n\r\n-Christina\r\n\r\n[ForJason-1264.xlsx](https://github.com/ParmEd/ParmEd/files/153182/ForJason-1264.xlsx)"},"comment":{"url":"https://api.github.com/repos/ParmEd/ParmEd/issues/comments/192748874","html_url":"https://github.com/ParmEd/ParmEd/issues/626#issuecomment-192748874","issue_url":"https://api.github.com/repos/ParmEd/ParmEd/issues/626","id":192748874,"user":{"login":"drroe","id":10144183,"avatar_url":"https://avatars.githubusercontent.com/u/10144183?v=3","gravatar_id":"","url":"https://api.github.com/users/drroe","html_url":"https://github.com/drroe","followers_url":"https://api.github.com/users/drroe/followers","following_url":"https://api.github.com/users/drroe/following{/other_user}","gists_url":"https://api.github.com/users/drroe/gists{/gist_id}","starred_url":"https://api.github.com/users/drroe/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/drroe/subscriptions","organizations_url":"https://api.github.com/users/drroe/orgs","repos_url":"https://api.github.com/users/drroe/repos","events_url":"https://api.github.com/users/drroe/events{/privacy}","received_events_url":"https://api.github.com/users/drroe/received_events","type":"User","site_admin":false},"created_at":"2016-03-05T21:55:55Z","updated_at":"2016-03-05T21:55:55Z","body":"@swails is the 12-6-4 stuff currently tested? I imagine it must be, but I had a brief look and couldn't tell (I'm not near my linux machine at the moment). "}}