samples/water/water.mdl

molecule{
  name = "SSD_E";
  nAtoms = 1;
  atom[0]{
    type = "SSD_E";
    position( 0.0, 0.0, 0.0 );
    orientation( 0.0, 0.0, 0.0 );
  }
}

molecule{
  name = "SSD_RF";
  nAtoms = 1;
  atom[0]{
    type = "SSD_RF";
    position( 0.0, 0.0, 0.0 );
    orientation( 0.0, 0.0, 0.0 );
  }
}

molecule{
  name = "SSD";
  nAtoms = 1;
  atom[0]{
    type = "SSD";
    position( 0.0, 0.0, 0.0 );
    orientation( 0.0, 0.0, 0.0 );
  }
}

molecule{
  name = "SSD1";
  nAtoms = 1;
  atom[0]{
    type = "SSD1";
    position( 0.0, 0.0, 0.0 );
    orientation( 0.0, 0.0, 0.0 );
  }
}

molecule{
  name = "TIP3P";
  nAtoms = 3;
  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 );
  }

  nRigidBodies = 1;
  rigidBody[0]{ 
    nMembers = 3;
    member[0]{ index = 0; }
    member[1]{ index = 1; }
    member[2]{ index = 2; }
  }
}

molecule{
  name = "TIP4P";
  nAtoms = 4;
  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 );
  }
  nRigidBodies = 1;
  rigidBody[0]{
    nMembers = 4;
    member[0]{ index = 0; }
    member[1]{ index = 1; }
    member[2]{ index = 2; }
    member[3]{ index = 3; }
  }
}

molecule{
  name = "TIP5P";
  nAtoms = 5;
  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 );
  }
  nRigidBodies = 1;
  rigidBody[0]{
    nMembers = 5;
    member[0]{ index = 0; }
    member[1]{ index = 1; }
    member[2]{ index = 2; }
    member[3]{ index = 3; }
    member[4]{ index = 4; }
  }
}

molecule{
  name = "SPCE";
  nAtoms = 3;
  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 );
  }
  nRigidBodies = 1;
  rigidBody[0]{
    nMembers = 3;
    member[0]{ index = 0; }
    member[1]{ index = 1; }
    member[2]{ index = 2; }
  }
}
Revision:	994
Committed:	Tue Jan 27 20:34:37 2004 UTC (20 years, 5 months ago) by gezelter
File size:	2539 byte(s)
Log Message:	Added point-charge models to water.mdl file, updated ssd.bass to use new SSD name
#	User	Rev	Content
1	gezelter	397	molecule{
2	gezelter	994	name = "SSD_E";
3	gezelter	397	nAtoms = 1;
4			atom[0]{
5	gezelter	994	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			nAtoms = 1;
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			nAtoms = 1;
24			atom[0]{
25	gezelter	397	type = "SSD";
26			position( 0.0, 0.0, 0.0 );
27	gezelter	985	orientation( 0.0, 0.0, 0.0 );
28	gezelter	397	}
29			}
30	gezelter	994
31			molecule{
32			name = "SSD1";
33			nAtoms = 1;
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			nAtoms = 3;
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			nRigidBodies = 1;
58			rigidBody[0]{
59			nMembers = 3;
60			member[0]{ index = 0; }
61			member[1]{ index = 1; }
62			member[2]{ index = 2; }
63			}
64			}
65
66			molecule{
67			name = "TIP4P";
68			nAtoms = 4;
69			atom[0]{
70			type = "O_TIP4P";
71			position( 0.0, 0.0, -0.06556 );
72			}
73			atom[1]{
74			type = "H_TIP4P";
75			position( 0.0, 0.75695, 0.52032 );
76			}
77			atom[2]{
78			type = "H_TIP4P";
79			position( 0.0, -0.75695, 0.52032 );
80			}
81			atom[3]{
82			type = "EP_TIP4P";
83			position( 0.0, 0.0, 0.08444 );
84			}
85			nRigidBodies = 1;
86			rigidBody[0]{
87			nMembers = 4;
88			member[0]{ index = 0; }
89			member[1]{ index = 1; }
90			member[2]{ index = 2; }
91			member[3]{ index = 3; }
92			}
93			}
94
95			molecule{
96			name = "TIP5P";
97			nAtoms = 5;
98			atom[0]{
99			type = "O_TIP5P";
100			position( 0.0, 0.0, -0.06556 );
101			}
102			atom[1]{
103			type = "H_TIP5P";
104			position( 0.0, 0.75695, 0.52032 );
105			}
106			atom[2]{
107			type = "H_TIP5P";
108			position( 0.0, -0.75695, 0.52032 );
109			}
110			atom[3]{
111			type = "EP_TIP5P";
112			position( 0.57154, 0.0, -0.46971 );
113			}
114			atom[4]{
115			type = "EP_TIP5P";
116			position( -0.57154, 0.0, -0.46971 );
117			}
118			nRigidBodies = 1;
119			rigidBody[0]{
120			nMembers = 5;
121			member[0]{ index = 0; }
122			member[1]{ index = 1; }
123			member[2]{ index = 2; }
124			member[3]{ index = 3; }
125			member[4]{ index = 4; }
126			}
127			}
128
129			molecule{
130			name = "SPCE";
131			nAtoms = 3;
132			atom[0]{
133			type = "O_SPCE";
134			position( 0.0, 0.0, -0.06461 );
135			}
136			atom[1]{
137			type = "H_SPCE";
138			position( 0.0, 0.81649, 0.51275 );
139			}
140			atom[2]{
141			type = "H_SPCE";
142			position( 0.0, -0.81649, 0.51275 );
143			}
144			nRigidBodies = 1;
145			rigidBody[0]{
146			nMembers = 3;
147			member[0]{ index = 0; }
148			member[1]{ index = 1; }
149			member[2]{ index = 2; }
150			}
151			}