thermoIntegration/solid/water.md

molecule{
  name = "SSD_E";
  
  atom[0]{
    type = "SSD_E";
    position( 0.0, 0.0, 0.0 );
    orientation( 0.0, 0.0, 0.0 );
  }
}

molecule{
  name = "SSD_RF";
  
  atom[0]{
    type = "SSD_RF";
    position( 0.0, 0.0, 0.0 );
    orientation( 0.0, 0.0, 0.0 );
  }
}

molecule{
  name = "SSD";
  
  atom[0]{
    type = "SSD";
    position( 0.0, 0.0, 0.0 );
    orientation( 0.0, 0.0, 0.0 );
  }
}

molecule{
  name = "SSD1";
  
  atom[0]{
    type = "SSD1";
    position( 0.0, 0.0, 0.0 );
    orientation( 0.0, 0.0, 0.0 );
  }
}

molecule{
  name = "TIP3P";
  
  atom[0]{
    type = "O_TIP3P";
    position( 0.0, 0.0, -0.06556 );
  }
  atom[1]{
    type = "H_TIP3P";
    position( 0.0, 0.75695, 0.52032 );
  }
  atom[2]{
    type = "H_TIP3P";
    position( 0.0, -0.75695, 0.52032 );
  }

  
  rigidBody[0]{ 
    
    members(0, 1, 2);
  }

  
  cutoffGroup{
    
    members(0, 1, 2);
  }
}

molecule{
  name = "TIP4P";
  
  atom[0]{
    type = "O_TIP4P";
    position( 0.0, 0.0, -0.06556 );
  }
  atom[1]{
    type = "H_TIP4P";
    position( 0.0, 0.75695, 0.52032 );
  }
  atom[2]{
    type = "H_TIP4P";
    position( 0.0, -0.75695, 0.52032 );
  }
  atom[3]{
    type = "EP_TIP4P";
    position( 0.0, 0.0, 0.08444 );
  }
  
  rigidBody[0]{
    
    members(0, 1, 2, 3);
  }

  
  cutoffGroup{
    
    members(0, 1, 2, 3);
  }
}

molecule{
  name = "TIP5P";
  
  atom[0]{
    type = "O_TIP5P";
    position( 0.0, 0.0, -0.06556 );
  }
  atom[1]{
    type = "H_TIP5P";
    position( 0.0, 0.75695, 0.52032 );
  }
  atom[2]{
    type = "H_TIP5P";
    position( 0.0, -0.75695, 0.52032 );
  }
  atom[3]{
    type = "EP_TIP5P";
    position( 0.57154, 0.0, -0.46971 );
  }
  atom[4]{
    type = "EP_TIP5P";
    position( -0.57154, 0.0, -0.46971 );
  }
  
  rigidBody[0]{
    
    members(0, 1, 2, 3, 4);
  }

  
  cutoffGroup{
    
    members(0, 1, 2, 3, 4);
  }
}

molecule{
  name = "SPCE";
  
  atom[0]{
    type = "O_SPCE";
    position( 0.0, 0.0, -0.06461 );
  }
  atom[1]{
    type = "H_SPCE";
    position( 0.0, 0.81649, 0.51275 );
  }
  atom[2]{
    type = "H_SPCE";
    position( 0.0, -0.81649, 0.51275 );
  }
  
  rigidBody[0]{
    
    members(0, 1, 2);
  }

  
  cutoffGroup{
    
    members(0, 1, 2);
  }
}

molecule{
  name = "DPD";
  
  atom[0]{
    type = "DPD";
    position(0.0, 0.0, 0.0);
  }
}
Revision:	2489
Committed:	Tue Dec 6 16:49:59 2005 UTC (18 years, 7 months ago) by tim
File size:	2311 byte(s)
Log Message:	remove deprecated keywords from samples
#	Content
1	molecule{
2	name = "SSD_E";
3
4	atom[0]{
5	type = "SSD_E";
6	position( 0.0, 0.0, 0.0 );
7	orientation( 0.0, 0.0, 0.0 );
8	}
9	}
10
11	molecule{
12	name = "SSD_RF";
13
14	atom[0]{
15	type = "SSD_RF";
16	position( 0.0, 0.0, 0.0 );
17	orientation( 0.0, 0.0, 0.0 );
18	}
19	}
20
21	molecule{
22	name = "SSD";
23
24	atom[0]{
25	type = "SSD";
26	position( 0.0, 0.0, 0.0 );
27	orientation( 0.0, 0.0, 0.0 );
28	}
29	}
30
31	molecule{
32	name = "SSD1";
33
34	atom[0]{
35	type = "SSD1";
36	position( 0.0, 0.0, 0.0 );
37	orientation( 0.0, 0.0, 0.0 );
38	}
39	}
40
41	molecule{
42	name = "TIP3P";
43
44	atom[0]{
45	type = "O_TIP3P";
46	position( 0.0, 0.0, -0.06556 );
47	}
48	atom[1]{
49	type = "H_TIP3P";
50	position( 0.0, 0.75695, 0.52032 );
51	}
52	atom[2]{
53	type = "H_TIP3P";
54	position( 0.0, -0.75695, 0.52032 );
55	}
56
57
58	rigidBody[0]{
59
60	members(0, 1, 2);
61	}
62
63
64	cutoffGroup{
65
66	members(0, 1, 2);
67	}
68	}
69
70	molecule{
71	name = "TIP4P";
72
73	atom[0]{
74	type = "O_TIP4P";
75	position( 0.0, 0.0, -0.06556 );
76	}
77	atom[1]{
78	type = "H_TIP4P";
79	position( 0.0, 0.75695, 0.52032 );
80	}
81	atom[2]{
82	type = "H_TIP4P";
83	position( 0.0, -0.75695, 0.52032 );
84	}
85	atom[3]{
86	type = "EP_TIP4P";
87	position( 0.0, 0.0, 0.08444 );
88	}
89
90	rigidBody[0]{
91
92	members(0, 1, 2, 3);
93	}
94
95
96	cutoffGroup{
97
98	members(0, 1, 2, 3);
99	}
100	}
101
102	molecule{
103	name = "TIP5P";
104
105	atom[0]{
106	type = "O_TIP5P";
107	position( 0.0, 0.0, -0.06556 );
108	}
109	atom[1]{
110	type = "H_TIP5P";
111	position( 0.0, 0.75695, 0.52032 );
112	}
113	atom[2]{
114	type = "H_TIP5P";
115	position( 0.0, -0.75695, 0.52032 );
116	}
117	atom[3]{
118	type = "EP_TIP5P";
119	position( 0.57154, 0.0, -0.46971 );
120	}
121	atom[4]{
122	type = "EP_TIP5P";
123	position( -0.57154, 0.0, -0.46971 );
124	}
125
126	rigidBody[0]{
127
128	members(0, 1, 2, 3, 4);
129	}
130
131
132	cutoffGroup{
133
134	members(0, 1, 2, 3, 4);
135	}
136	}
137
138	molecule{
139	name = "SPCE";
140
141	atom[0]{
142	type = "O_SPCE";
143	position( 0.0, 0.0, -0.06461 );
144	}
145	atom[1]{
146	type = "H_SPCE";
147	position( 0.0, 0.81649, 0.51275 );
148	}
149	atom[2]{
150	type = "H_SPCE";
151	position( 0.0, -0.81649, 0.51275 );
152	}
153
154	rigidBody[0]{
155
156	members(0, 1, 2);
157	}
158
159
160	cutoffGroup{
161
162	members(0, 1, 2);
163	}
164	}
165
166	molecule{
167	name = "DPD";
168
169	atom[0]{
170	type = "DPD";
171	position(0.0, 0.0, 0.0);
172	}
173	}