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
#	User	Rev	Content
1	gezelter	397	#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	chuckv	485	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	gezelter	397	#endif