{"action":"created","issue":{"url":"https://api.github.com/repos/paesanilab/mbpol_openmm_plugin/issues/79","labels_url":"https://api.github.com/repos/paesanilab/mbpol_openmm_plugin/issues/79/labels{/name}","comments_url":"https://api.github.com/repos/paesanilab/mbpol_openmm_plugin/issues/79/comments","events_url":"https://api.github.com/repos/paesanilab/mbpol_openmm_plugin/issues/79/events","html_url":"https://github.com/paesanilab/mbpol_openmm_plugin/issues/79","id":104161384,"number":79,"title":"Integration test for Chloride","user":{"login":"zonca","id":383090,"avatar_url":"https://avatars.githubusercontent.com/u/383090?v=3","gravatar_id":"","url":"https://api.github.com/users/zonca","html_url":"https://github.com/zonca","followers_url":"https://api.github.com/users/zonca/followers","following_url":"https://api.github.com/users/zonca/following{/other_user}","gists_url":"https://api.github.com/users/zonca/gists{/gist_id}","starred_url":"https://api.github.com/users/zonca/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/zonca/subscriptions","organizations_url":"https://api.github.com/users/zonca/orgs","repos_url":"https://api.github.com/users/zonca/repos","events_url":"https://api.github.com/users/zonca/events{/privacy}","received_events_url":"https://api.github.com/users/zonca/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":{"url":"https://api.github.com/repos/paesanilab/mbpol_openmm_plugin/milestones/3","html_url":"https://github.com/paesanilab/mbpol_openmm_plugin/milestones/1.1.0","labels_url":"https://api.github.com/repos/paesanilab/mbpol_openmm_plugin/milestones/3/labels","id":1087935,"number":3,"title":"1.1.0","description":"Support Ions in the Reference platform","creator":{"login":"zonca","id":383090,"avatar_url":"https://avatars.githubusercontent.com/u/383090?v=3","gravatar_id":"","url":"https://api.github.com/users/zonca","html_url":"https://github.com/zonca","followers_url":"https://api.github.com/users/zonca/followers","following_url":"https://api.github.com/users/zonca/following{/other_user}","gists_url":"https://api.github.com/users/zonca/gists{/gist_id}","starred_url":"https://api.github.com/users/zonca/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/zonca/subscriptions","organizations_url":"https://api.github.com/users/zonca/orgs","repos_url":"https://api.github.com/users/zonca/repos","events_url":"https://api.github.com/users/zonca/events{/privacy}","received_events_url":"https://api.github.com/users/zonca/received_events","type":"User","site_admin":false},"open_issues":2,"closed_issues":4,"state":"open","created_at":"2015-04-28T17:57:27Z","updated_at":"2015-09-01T00:52:24Z","due_on":null,"closed_at":null},"comments":2,"created_at":"2015-09-01T00:52:24Z","updated_at":"2015-09-05T18:12:41Z","closed_at":null,"body":"good job @sqamara, you are pretty close to complete the implementation of MBPol for Chloride.\r\n\r\nit is useful to have a final integration test that can test all force components together, I think we can just implement it in Python.\r\n\r\n@pushpbajaj can you please provide the energy and forces for this configuration (3 water + Cl):\r\n\r\nhttps://github.com/paesanilab/mbpol_openmm_plugin/issues/74#issuecomment-134392448\r\n\r\nIncluding all contributions for water-water and water-ion interactions?\r\n\r\n* electrostatics\r\n* dispersion force\r\n* 1 body (water only)\r\n* 2 body\r\n* 3 body\r\n\r\nJust the total energy would be fine, but if you already have available each component of the energy separately, that would be even better."},"comment":{"url":"https://api.github.com/repos/paesanilab/mbpol_openmm_plugin/issues/comments/137982209","html_url":"https://github.com/paesanilab/mbpol_openmm_plugin/issues/79#issuecomment-137982209","issue_url":"https://api.github.com/repos/paesanilab/mbpol_openmm_plugin/issues/79","id":137982209,"user":{"login":"zonca","id":383090,"avatar_url":"https://avatars.githubusercontent.com/u/383090?v=3","gravatar_id":"","url":"https://api.github.com/users/zonca","html_url":"https://github.com/zonca","followers_url":"https://api.github.com/users/zonca/followers","following_url":"https://api.github.com/users/zonca/following{/other_user}","gists_url":"https://api.github.com/users/zonca/gists{/gist_id}","starred_url":"https://api.github.com/users/zonca/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/zonca/subscriptions","organizations_url":"https://api.github.com/users/zonca/orgs","repos_url":"https://api.github.com/users/zonca/repos","events_url":"https://api.github.com/users/zonca/events{/privacy}","received_events_url":"https://api.github.com/users/zonca/received_events","type":"User","site_admin":false},"created_at":"2015-09-05T18:12:40Z","updated_at":"2015-09-05T18:12:40Z","body":"Thanks! Is Einteraction the grand total?\nIs E1 the monomer energy of water?\n\nOn Fri, Sep 4, 2015, 14:25 pushpbajaj <notifications@github.com> wrote:\n\n> @zonca <https://github.com/zonca> @sqamara <https://github.com/sqamara>\n>\n> For this configuration:\n>\n>  O          1.5227851364       -0.7997883006       -1.1599636805\n>  H          1.3222088042       -0.5997860560       -0.2220811889\n>  H          0.6598559742       -1.1386138839       -1.4424152319\n>  O         -0.0644190117        1.7383223248       -1.1597784472\n>  H         -0.1416949835        1.4655959044       -0.2224117958\n>  H          0.6566082745        1.1546166383       -1.4406133606\n>  O         -1.4714724790       -0.9089637376       -1.1593267351\n>  H         -1.1951877835       -0.8374906804       -0.2222208880\n>  H         -1.3301291268        0.0071609948       -1.4418538065\n>  Cl        -0.0039350888        0.0039367723        1.5059305306\n>\n> same as the one used here:\n> #74 (comment)\n> <https://github.com/paesanilab/mbpol_openmm_plugin/issues/74#issuecomment-134392448>\n>\n> Einteraction = -47.3516\n>\n> E1tot = 1.81488\n> gradients:\n>\n>  23.052108     0.365979    -23.722070\n> -11.577129     1.897404     19.405980\n> -11.474980    -2.263383     4.316090\n> -11.767439     19.820092   -23.271277\n>  4.039009     -10.870749    18.994794\n>  7.728430     -8.949344     4.276482\n> -11.292211    -19.930541   -23.566385\n>  7.483063      8.947907     19.306779\n>  3.809148      10.982634    4.259606\n>  0.000000      0.000000     0.000000\n>\n> Eelec = -63.938127\n> gradients:\n>\n> -2.047330    -4.513506    11.906980\n> 15.120906    -6.157325    -18.805479\n> 7.313143    -1.416046    -4.560224\n> 4.964825    0.313409    11.751932\n> -2.223280    16.039340    -18.400855\n> -2.574338    7.195491    -4.596261\n> -2.754099    4.010558    11.881639\n> -12.917177    -9.952227    -18.756317\n> -4.860732    -5.602030    -4.557669\n> -0.021920    0.082336    34.136254\n>\n> Edisp_water_ion_tot = -8.306403\n> gradients\n>\n> 0.965729    -0.508397    -1.686314\n> 2.399649    -1.092432    -3.126826\n> 0.068927    -0.118640    -0.306151\n> -0.037749    1.082451    -1.663702\n> -0.242857    2.576759    -3.046895\n> 0.068492    0.119314    -0.305528\n> -0.925789    -0.575899    -1.681366\n> -2.148109    -1.517292    -3.116264\n> -0.137212    0.000334    -0.304986\n> -0.011080    0.033802    15.238031\n>\n> Edisp_water_water_tot = -5.823302\n> gradients\n>\n> 2.598108    -2.884247    0.144057\n> 0.849374    -0.703359    0.436983\n> 2.969819    -1.119203    -0.574521\n> 1.167372    3.645672    0.138457\n> 0.180670    1.080105    0.432113\n> -0.536717    3.179729    -0.580725\n> -3.746566    -0.806792    0.141017\n> -1.030457    -0.382629    0.434129\n> -2.451603    -2.009275    -0.571511\n> 0.000000    0.000000    0.000000\n>\n> E2poly_water_ion_tot = 20.219492\n> gradients\n>\n> -10.523457    0.448658    8.417869\n> -6.596192    3.952761    9.289402\n> 4.973760    1.251236    -0.576172\n> 4.730862    -9.226274    8.254748\n> -0.112201    -7.565852    9.040743\n> -3.498192    3.656879    -0.552379\n> 5.687947    8.843168    8.385605\n> 6.723256    3.696981    9.260857\n> -1.425710    -4.921949    -0.574766\n> 0.039929    -0.135609    -50.945906\n>\n> E2poly_water_water_tot = 9.987169\n> gradients\n>\n> -11.079624    8.227541    2.150505\n> 0.518174    2.550993    -1.791895\n> -7.576548    2.378579    -0.376919\n> -1.476077    -13.596366    2.193341\n> -2.437696    -0.785034    -1.803914\n> 1.791578    -7.881240    -0.358776\n> 12.505950    5.455683    2.148780\n> 1.924385    -1.710606    -1.790492\n> 5.829858    5.360449    -0.370630\n> 0.000000    0.000000    0.000000\n>\n> E3poly_water_ion_tot = 0.608755\n> gradients\n>\n> 12.196795    5.682012    9.469287\n> 3.660672    0.421502    2.086944\n> -14.872415    -6.403786    -11.468851\n> -10.985082    7.818413    9.347566\n> -2.166416    2.960253    2.169006\n> 12.936564    -9.779489    -11.438400\n> -1.206889    -13.378577    9.483752\n> -1.482616    -3.379218    2.071696\n> 1.933667    16.060709    -11.453657\n> -0.014281    -0.001819    -0.267346\n>\n> E3poly_water_water_tot = -0.099162\n> gradients\n>\n> -0.275139    -0.305345    -0.330091\n> -0.120354    0.147491    0.150495\n> 0.442176    0.085203    0.181713\n> 0.407929    -0.086067    -0.323150\n> -0.065993    -0.176785    0.142559\n> -0.300492    0.350149    0.181168\n> -0.137112    0.383912    -0.331018\n> 0.193079    0.030595    0.149534\n> -0.144095    -0.429152    0.178790\n> 0.000000    0.000000    0.000000\n>\n> —\n> Reply to this email directly or view it on GitHub\n> <https://github.com/paesanilab/mbpol_openmm_plugin/issues/79#issuecomment-137856862>\n> .\n>\n"}}