samples/alkane/alkanes.mdl

#ifndef __ALKANES_MDL__
#define __ALKANES_MDL__

molecule{
  name = "methane";
  nAtoms = 1;
  atom[0]{
    type="CH4";
    position( 0.0, 0.0, 0.0 );
  }
}

molecule{
  name = "ethane";
  nAtoms = 2;
  atom[0]{
    type = "CH3";
    position( 0.0, 0.0, 0.0 );
  }
  atom[1]{
    type = "CH3";
    position( 0.0, 1.54, 0.0 );
  }

  nBonds = 1;
  bond[0]{
    members( 0, 1 );
  }
}

molecule{
  name = "ethane2";
  nAtoms = 2;
  atom[0]{
    type = "CH3";
    position( 0.0, 0.0, 0.0 );
    orientation( 20, -6.812, 5.0 );
  }
  atom[1]{
    type = "CH3";
    position( 0.0, 1.54, 0.0 );
  }

  nBonds = 1;
  bond[0]{
    members( 0, 1 );
  }
}


molecule{

  name = "propane";
  nAtoms = 3;
  
  atom[0]{
    type = "CH3";
    position( -0.626, 1.407, 0.0 );
  }

  atom[1]{
    type = "CH2";
    position( 0.0, 0.0, 0.0 );
  }

  atom[2]{
    type = "CH3";
    position( 1.54, 0.0, 0.0 );
  }

  nBonds = 2;

  bond[0]{
    members( 0, 1 );
  }

  bond[1]{
    members( 1, 2 );
  }

  nBends = 1;
  bend[0]{
    members( 0, 1, 2 );
  }
}

molecule{

  name = "butane";
  nAtoms = 4;
  
  atom[0]{
    type = "CH3";
    position( -0.626, 1.407, 0.0 );
  }

  atom[1]{
    type = "CH2";
    position( 0.0, 0.0, 0.0 );
  }

  atom[2]{
    type = "CH2";
    position( 1.54, 0.0, 0.0 );
  }

  atom[3]{
    type = "CH3";
    position( 2.166, -1.407, 0.0 );
  }
  

  nBonds = 3;

  bond[0]{
    members( 0, 1 );
  }

  bond[1]{
    members( 1, 2 );
  }

  bond[2]{
    members( 2, 3 );
  }

  nBends = 2;
  bend[0]{
    members( 0, 1, 2 );
  }

  bend[1]{
    members( 1, 2, 3 );
  }

  nTorsions = 1;
  torsion[0]{
    members( 0, 1, 2, 3 );
  }
}

molecule{

  name = "pentane";
  nAtoms = 5;
  
  atom[0]{
    type = "CH3";
    position( -0.626, 1.407, 0.0 );
  }

  atom[1]{
    type = "CH2";
    position( 0.0, 0.0, 0.0 );
  }

  atom[2]{
    type = "CH2";
    position( 1.54, 0.0, 0.0 );
  }

  atom[3]{
    type = "CH2";
    position( 2.166, -1.407, 0.0 );
  }

  atom[4]{
    type = "CH3";
    position( 3.706, -1.407, 0.0 );
  }
  

  nBonds = 4;

  bond[0]{
    members( 0, 1 );
  }

  bond[1]{
    members( 1, 2 );
  }

  bond[2]{
    members( 2, 3 );
  }

  bond[3]{
    members( 3, 4 );
  }

  nBends = 3;
  bend[0]{
    members( 0, 1, 2 );
  }

  bend[1]{
    members( 1, 2, 3 );
  }

  bend[2]{
    members( 2, 3, 4 );
  }

  nTorsions = 2;
  torsion[0]{
    members( 0, 1, 2, 3 );
  }

  torsion[1]{
    members( 1, 2, 3, 4 );
  }
}

#endif
Revision:	485
Committed:	Wed Apr 9 16:20:13 2003 UTC (21 years, 3 months ago) by chuckv
File size:	2456 byte(s)
Log Message:	added pentane to the alkane model file
#	Content
1	#ifndef __ALKANES_MDL__
2	#define __ALKANES_MDL__
3
4	molecule{
5	name = "methane";
6	nAtoms = 1;
7	atom[0]{
8	type="CH4";
9	position( 0.0, 0.0, 0.0 );
10	}
11	}
12
13	molecule{
14	name = "ethane";
15	nAtoms = 2;
16	atom[0]{
17	type = "CH3";
18	position( 0.0, 0.0, 0.0 );
19	}
20	atom[1]{
21	type = "CH3";
22	position( 0.0, 1.54, 0.0 );
23	}
24
25	nBonds = 1;
26	bond[0]{
27	members( 0, 1 );
28	}
29	}
30
31	molecule{
32	name = "ethane2";
33	nAtoms = 2;
34	atom[0]{
35	type = "CH3";
36	position( 0.0, 0.0, 0.0 );
37	orientation( 20, -6.812, 5.0 );
38	}
39	atom[1]{
40	type = "CH3";
41	position( 0.0, 1.54, 0.0 );
42	}
43
44	nBonds = 1;
45	bond[0]{
46	members( 0, 1 );
47	}
48	}
49
50
51
52	molecule{
53
54	name = "propane";
55	nAtoms = 3;
56
57	atom[0]{
58	type = "CH3";
59	position( -0.626, 1.407, 0.0 );
60	}
61
62	atom[1]{
63	type = "CH2";
64	position( 0.0, 0.0, 0.0 );
65	}
66
67	atom[2]{
68	type = "CH3";
69	position( 1.54, 0.0, 0.0 );
70	}
71
72	nBonds = 2;
73
74	bond[0]{
75	members( 0, 1 );
76	}
77
78	bond[1]{
79	members( 1, 2 );
80	}
81
82	nBends = 1;
83	bend[0]{
84	members( 0, 1, 2 );
85	}
86	}
87
88	molecule{
89
90	name = "butane";
91	nAtoms = 4;
92
93	atom[0]{
94	type = "CH3";
95	position( -0.626, 1.407, 0.0 );
96	}
97
98	atom[1]{
99	type = "CH2";
100	position( 0.0, 0.0, 0.0 );
101	}
102
103	atom[2]{
104	type = "CH2";
105	position( 1.54, 0.0, 0.0 );
106	}
107
108	atom[3]{
109	type = "CH3";
110	position( 2.166, -1.407, 0.0 );
111	}
112
113
114	nBonds = 3;
115
116	bond[0]{
117	members( 0, 1 );
118	}
119
120	bond[1]{
121	members( 1, 2 );
122	}
123
124	bond[2]{
125	members( 2, 3 );
126	}
127
128	nBends = 2;
129	bend[0]{
130	members( 0, 1, 2 );
131	}
132
133	bend[1]{
134	members( 1, 2, 3 );
135	}
136
137	nTorsions = 1;
138	torsion[0]{
139	members( 0, 1, 2, 3 );
140	}
141	}
142
143	molecule{
144
145	name = "pentane";
146	nAtoms = 5;
147
148	atom[0]{
149	type = "CH3";
150	position( -0.626, 1.407, 0.0 );
151	}
152
153	atom[1]{
154	type = "CH2";
155	position( 0.0, 0.0, 0.0 );
156	}
157
158	atom[2]{
159	type = "CH2";
160	position( 1.54, 0.0, 0.0 );
161	}
162
163	atom[3]{
164	type = "CH2";
165	position( 2.166, -1.407, 0.0 );
166	}
167
168	atom[4]{
169	type = "CH3";
170	position( 3.706, -1.407, 0.0 );
171	}
172
173
174	nBonds = 4;
175
176	bond[0]{
177	members( 0, 1 );
178	}
179
180	bond[1]{
181	members( 1, 2 );
182	}
183
184	bond[2]{
185	members( 2, 3 );
186	}
187
188	bond[3]{
189	members( 3, 4 );
190	}
191
192	nBends = 3;
193	bend[0]{
194	members( 0, 1, 2 );
195	}
196
197	bend[1]{
198	members( 1, 2, 3 );
199	}
200
201	bend[2]{
202	members( 2, 3, 4 );
203	}
204
205	nTorsions = 2;
206	torsion[0]{
207	members( 0, 1, 2, 3 );
208	}
209
210	torsion[1]{
211	members( 1, 2, 3, 4 );
212	}
213	}
214
215	#endif