{"action":"opened","issue":{"url":"https://api.github.com/repos/chandanchoudhury/brownian/issues/2","labels_url":"https://api.github.com/repos/chandanchoudhury/brownian/issues/2/labels{/name}","comments_url":"https://api.github.com/repos/chandanchoudhury/brownian/issues/2/comments","events_url":"https://api.github.com/repos/chandanchoudhury/brownian/issues/2/events","html_url":"https://github.com/chandanchoudhury/brownian/issues/2","id":109103556,"number":2,"title":"subroutines.h","user":{"login":"chandanchoudhury","id":14907876,"avatar_url":"https://avatars.githubusercontent.com/u/14907876?v=3","gravatar_id":"","url":"https://api.github.com/users/chandanchoudhury","html_url":"https://github.com/chandanchoudhury","followers_url":"https://api.github.com/users/chandanchoudhury/followers","following_url":"https://api.github.com/users/chandanchoudhury/following{/other_user}","gists_url":"https://api.github.com/users/chandanchoudhury/gists{/gist_id}","starred_url":"https://api.github.com/users/chandanchoudhury/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/chandanchoudhury/subscriptions","organizations_url":"https://api.github.com/users/chandanchoudhury/orgs","repos_url":"https://api.github.com/users/chandanchoudhury/repos","events_url":"https://api.github.com/users/chandanchoudhury/events{/privacy}","received_events_url":"https://api.github.com/users/chandanchoudhury/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":0,"created_at":"2015-09-30T14:27:07Z","updated_at":"2015-09-30T14:27:07Z","closed_at":null,"body":"\r\n// Set the number of atoms in the box\r\nconst int n_atoms = 1000;\r\n\r\n// Set the number of Monte Carlo moves to perform\r\n//const int eq_moves  = 10000000;\r\nconst int eq_moves  = 2500;\r\nconst int num_moves =  2000000;\r\n\r\n// Set the size of the box (in Angstroms)\r\nconst double box_size[3] = { 100.0, 100.0, 100.0 };\r\n\r\n// The maximum amount that the atom can be translated by\r\n//const double max_translate = 0.4e-2;  // angstroms\r\n//const double max_translate = 0.01;  // angstroms\r\nconst double max_translate = 0.0023;  // angstroms\r\n\r\n// Simulation temperature\r\nconst double temperature = 273.15;   // kelvin\r\n\r\n// calculate kT\r\nconst double k_boltz = 1.987206504191549E-003;  // kcal mol-1 K-1\r\nconst double kT = k_boltz * temperature;\r\n\r\n// Give the Lennard Jones parameters for the atoms\r\n// (these are the OPLS parameters for Krypton)\r\ndouble sigmaP = 1.0000;     // angstroms\r\ndouble sigmaI = 0.0001;   // angstroms ICE\r\nconst double epsilon = 0.317;   // kcal mol-1\r\nconst int nsites = 5; //Nucleation Sites\r\nconst double dt = 0.0005;\r\nconst double D  = 0.2235;\r\nconst double Ddt = 2.0 * D * dt;\r\n//const double IceGrowth = 0.1e-3;\r\nconst double IceGrowth = 1.0 *dt;\r\n"}}