{"action":"created","issue":{"url":"https://api.github.com/repos/plumed/plumed2/issues/178","labels_url":"https://api.github.com/repos/plumed/plumed2/issues/178/labels{/name}","comments_url":"https://api.github.com/repos/plumed/plumed2/issues/178/comments","events_url":"https://api.github.com/repos/plumed/plumed2/issues/178/events","html_url":"https://github.com/plumed/plumed2/issues/178","id":119497943,"number":178,"title":" PLUMED ERROR: You are outside the GRID!. Please increase GRID size.","user":{"login":"mihirdate","id":5077103,"avatar_url":"https://avatars.githubusercontent.com/u/5077103?v=3","gravatar_id":"","url":"https://api.github.com/users/mihirdate","html_url":"https://github.com/mihirdate","followers_url":"https://api.github.com/users/mihirdate/followers","following_url":"https://api.github.com/users/mihirdate/following{/other_user}","gists_url":"https://api.github.com/users/mihirdate/gists{/gist_id}","starred_url":"https://api.github.com/users/mihirdate/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/mihirdate/subscriptions","organizations_url":"https://api.github.com/users/mihirdate/orgs","repos_url":"https://api.github.com/users/mihirdate/repos","events_url":"https://api.github.com/users/mihirdate/events{/privacy}","received_events_url":"https://api.github.com/users/mihirdate/received_events","type":"User","site_admin":false},"labels":[],"state":"closed","locked":false,"assignee":null,"milestone":null,"comments":4,"created_at":"2015-11-30T14:01:36Z","updated_at":"2015-11-30T16:36:04Z","closed_at":"2015-11-30T15:49:17Z","body":"Hi,\r\nI am running metadynamics with plumed version 1.3.0, ACEMD MD engine package and Amber ff (ff99SB). \r\nI have two CVs with walls on both on them. \r\n1st CV is distance and 2nd CV is torsion.\r\n````\r\nDISTANCE LIST <g1_CG_pocket> <g2_CG_lig> SIGMA 0.3\r\nTORSION LIST <g1_CG_alpha_F> <g2_CG_alpha_E> <g3_CG_Nter_beta> <g2_CG_lig> SIGMA 0.15\r\n\r\nGRID CV 1 MIN -5 MAX 40 NBIN 400\r\nGRID CV 2 MIN -pi MAX +pi NBIN 300 PBC\r\n\r\n\r\nUWALL CV1 LIMIT 15.0 KAPPA 1000.0\r\n\r\nLWALL CV 2 LIMIT -0.977384 KAPPA 1000.0\r\nUWALL CV 2 LIMIT 2.16421 KAPPA 1000.0\r\n````\r\nIn running metadynamics with this plumed script, I constantly get error message of \"PLUMED ERROR: You are outside the GRID!. Please increase GRID size.\" Looking at the manual, the solution is to increase the grid size. I think my bin size is good. Is KAPPA enough? I think with Amber ff99SB units, Angstrom for distance, ````KAPPA 1000.0```` is more than enough.\r\nThe 2nd CV, which is torsion CV is periodic and it cannot go outside the GRID.\r\nSo the only culprit could be distance CV.\r\nI started grid size \r\n````GRID CV 1 MIN 0 MAX 20 NBIN 400````\r\nThis is already bigger than the WALL limits on distance CV. With this setup, the metadynamics run was stopped with the same error message, you are outside the GRID. I tried the bigger grid \r\n````GRID CV 1 MIN -5 MAX 40 NBIN 400````\r\nAnd still the simulation stops with the same error message. \r\n\r\nI checked the value of distance CV in HILLS and COLVAR files and it is not outside UWALL limit of 15.\r\nI also calculated the value of distance CV by processing the trajectory. And at no instance it went outside 15. \r\n\r\nWhat could be the possible reason of CV outside the grid?"},"comment":{"url":"https://api.github.com/repos/plumed/plumed2/issues/comments/160681676","html_url":"https://github.com/plumed/plumed2/issues/178#issuecomment-160681676","issue_url":"https://api.github.com/repos/plumed/plumed2/issues/178","id":160681676,"user":{"login":"mihirdate","id":5077103,"avatar_url":"https://avatars.githubusercontent.com/u/5077103?v=3","gravatar_id":"","url":"https://api.github.com/users/mihirdate","html_url":"https://github.com/mihirdate","followers_url":"https://api.github.com/users/mihirdate/followers","following_url":"https://api.github.com/users/mihirdate/following{/other_user}","gists_url":"https://api.github.com/users/mihirdate/gists{/gist_id}","starred_url":"https://api.github.com/users/mihirdate/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/mihirdate/subscriptions","organizations_url":"https://api.github.com/users/mihirdate/orgs","repos_url":"https://api.github.com/users/mihirdate/repos","events_url":"https://api.github.com/users/mihirdate/events{/privacy}","received_events_url":"https://api.github.com/users/mihirdate/received_events","type":"User","site_admin":false},"created_at":"2015-11-30T16:36:04Z","updated_at":"2015-11-30T16:36:04Z","body":"Alright. So which is the best place to raise this issue? Can you suggest?"}}