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

molecule{
  name = "DPD";
  nAtoms = 1;
  atom[0]{
    type = "DPD";
    position(0.0, 0.0, 0.0);
  }
}
Revision:	998
Committed:	Thu Jan 29 23:01:17 2004 UTC (20 years, 5 months ago) by gezelter
File size:	2321 byte(s)
Log Message:	member list fixes for rigid bodies
#	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	gezelter	998	members(0, 1, 2);
61	gezelter	994	}
62			}
63
64			molecule{
65			name = "TIP4P";
66			nAtoms = 4;
67			atom[0]{
68			type = "O_TIP4P";
69			position( 0.0, 0.0, -0.06556 );
70			}
71			atom[1]{
72			type = "H_TIP4P";
73			position( 0.0, 0.75695, 0.52032 );
74			}
75			atom[2]{
76			type = "H_TIP4P";
77			position( 0.0, -0.75695, 0.52032 );
78			}
79			atom[3]{
80			type = "EP_TIP4P";
81			position( 0.0, 0.0, 0.08444 );
82			}
83			nRigidBodies = 1;
84			rigidBody[0]{
85			nMembers = 4;
86	gezelter	998	members(0, 1, 2, 3);
87	gezelter	994	}
88			}
89
90			molecule{
91			name = "TIP5P";
92			nAtoms = 5;
93			atom[0]{
94			type = "O_TIP5P";
95			position( 0.0, 0.0, -0.06556 );
96			}
97			atom[1]{
98			type = "H_TIP5P";
99			position( 0.0, 0.75695, 0.52032 );
100			}
101			atom[2]{
102			type = "H_TIP5P";
103			position( 0.0, -0.75695, 0.52032 );
104			}
105			atom[3]{
106			type = "EP_TIP5P";
107			position( 0.57154, 0.0, -0.46971 );
108			}
109			atom[4]{
110			type = "EP_TIP5P";
111			position( -0.57154, 0.0, -0.46971 );
112			}
113			nRigidBodies = 1;
114			rigidBody[0]{
115			nMembers = 5;
116	gezelter	998	members(0, 1, 2, 3, 4);
117	gezelter	994	}
118			}
119
120			molecule{
121			name = "SPCE";
122			nAtoms = 3;
123			atom[0]{
124			type = "O_SPCE";
125			position( 0.0, 0.0, -0.06461 );
126			}
127			atom[1]{
128			type = "H_SPCE";
129			position( 0.0, 0.81649, 0.51275 );
130			}
131			atom[2]{
132			type = "H_SPCE";
133			position( 0.0, -0.81649, 0.51275 );
134			}
135			nRigidBodies = 1;
136			rigidBody[0]{
137			nMembers = 3;
138	gezelter	998	members(0, 1, 2);
139	gezelter	994	}
140			}
141	gezelter	998
142			molecule{
143			name = "DPD";
144			nAtoms = 1;
145			atom[0]{
146			type = "DPD";
147			position(0.0, 0.0, 0.0);
148			}
149			}