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
#	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	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	}