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
#	User	Rev	Content
1	chrisfen	2121	molecule{
2			name = "SSD_E";
3	tim	2489
4	chrisfen	2121	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	tim	2489
14	chrisfen	2121	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	tim	2489
24	chrisfen	2121	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	tim	2489
34	chrisfen	2121	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	tim	2489
44	chrisfen	2121	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	tim	2489
58	chrisfen	2121	rigidBody[0]{
59	tim	2489
60	chrisfen	2121	members(0, 1, 2);
61			}
62
63	tim	2489
64			cutoffGroup{
65
66	chrisfen	2121	members(0, 1, 2);
67			}
68			}
69
70			molecule{
71			name = "TIP4P";
72	tim	2489
73	chrisfen	2121	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	tim	2489
90	chrisfen	2121	rigidBody[0]{
91	tim	2489
92	chrisfen	2121	members(0, 1, 2, 3);
93			}
94
95	tim	2489
96			cutoffGroup{
97
98	chrisfen	2121	members(0, 1, 2, 3);
99			}
100			}
101
102			molecule{
103			name = "TIP5P";
104	tim	2489
105	chrisfen	2121	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	tim	2489
126	chrisfen	2121	rigidBody[0]{
127	tim	2489
128	chrisfen	2121	members(0, 1, 2, 3, 4);
129			}
130
131	tim	2489
132			cutoffGroup{
133
134	chrisfen	2121	members(0, 1, 2, 3, 4);
135			}
136			}
137
138			molecule{
139			name = "SPCE";
140	tim	2489
141	chrisfen	2121	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	tim	2489
154	chrisfen	2121	rigidBody[0]{
155	tim	2489
156	chrisfen	2121	members(0, 1, 2);
157			}
158
159	tim	2489
160			cutoffGroup{
161
162	chrisfen	2121	members(0, 1, 2);
163			}
164			}
165
166			molecule{
167			name = "DPD";
168	tim	2489
169	chrisfen	2121	atom[0]{
170			type = "DPD";
171			position(0.0, 0.0, 0.0);
172			}
173			}