{"action":"created","issue":{"url":"https://api.github.com/repos/ohsOllila/pressure-tools/issues/1","labels_url":"https://api.github.com/repos/ohsOllila/pressure-tools/issues/1/labels{/name}","comments_url":"https://api.github.com/repos/ohsOllila/pressure-tools/issues/1/comments","events_url":"https://api.github.com/repos/ohsOllila/pressure-tools/issues/1/events","html_url":"https://github.com/ohsOllila/pressure-tools/issues/1","id":112116892,"number":1,"title":"3D pressure field - units","user":{"login":"vdascut","id":15193780,"avatar_url":"https://avatars.githubusercontent.com/u/15193780?v=3","gravatar_id":"","url":"https://api.github.com/users/vdascut","html_url":"https://github.com/vdascut","followers_url":"https://api.github.com/users/vdascut/followers","following_url":"https://api.github.com/users/vdascut/following{/other_user}","gists_url":"https://api.github.com/users/vdascut/gists{/gist_id}","starred_url":"https://api.github.com/users/vdascut/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/vdascut/subscriptions","organizations_url":"https://api.github.com/users/vdascut/orgs","repos_url":"https://api.github.com/users/vdascut/repos","events_url":"https://api.github.com/users/vdascut/events{/privacy}","received_events_url":"https://api.github.com/users/vdascut/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":8,"created_at":"2015-10-19T10:27:15Z","updated_at":"2015-10-23T20:55:12Z","closed_at":null,"body":"I am using your latest code (v. 4.5) based on Phys. Rev. Lett. 2009 to calculate the 3D pressure field of a TIP4P water droplet (sphere) in vacuum (large NVT box, 15x15x15 nm^3). I used the associated pressure-tools (spherical_av) to generate the Ptheta, Pphi (=PT the tangential component) & Prr (=PN the normal component) values for the radials, as I understand. I could not find any manual though, so I would like to ask you a couple of questions.\r\n\r\n(1) What are the units for the Ptheta, Pphi (=PT) & Prr (=PN) output? The pressure values are calculated from the centre of the box (7.5, 7.5, 7.5) coinciding with the sphere centre (r=0) till around r=129 (I assume 12.9nm or 129A). Why as far as r=12.9nm? why not from r=0 (box, sphere centre) to r=75A or 7.5nm, given that half the box length is 7.5nm?\r\n\r\n(2) I assume I can use the above output directly in the relation: -(1/R^2)*integral([r^2 (Ptheta+Pphi)/2-Prr]dr), with the integral from 0 to 129, οr use the relation –integral([(r/Rs)^2 (Ptheta+Pphi)/2-Prr]dr), where Rs is the Laplace radius, and the integral from 0 to 129, to calculate the surface tension. Is this correct?"},"comment":{"url":"https://api.github.com/repos/ohsOllila/pressure-tools/issues/comments/150690580","html_url":"https://github.com/ohsOllila/pressure-tools/issues/1#issuecomment-150690580","issue_url":"https://api.github.com/repos/ohsOllila/pressure-tools/issues/1","id":150690580,"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},"created_at":"2015-10-23T20:55:12Z","updated_at":"2015-10-23T20:55:12Z","body":"Something goes wrong now there is like -15000 pressure inside the droplet according to the file. Could you share the localpressure.dat file, written by the pressure code and/or the run input files? You can also create a test folder into this repo and make pull request, if you find that easier in sharing files."}}