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
#	Content
1	molecule{
2	name = "SSD_E";
3	nAtoms = 1;
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	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	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	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	members(0, 1, 2);
61	}
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	members(0, 1, 2, 3);
87	}
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	members(0, 1, 2, 3, 4);
117	}
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	members(0, 1, 2);
139	}
140	}
141
142	molecule{
143	name = "DPD";
144	nAtoms = 1;
145	atom[0]{
146	type = "DPD";
147	position(0.0, 0.0, 0.0);
148	}
149	}