1 |
chuckv |
3409 |
#ifndef __ALKANES_MD__ |
2 |
|
|
#define __ALKANES_MD__ |
3 |
|
|
|
4 |
chuckv |
3408 |
molecule{ |
5 |
|
|
name = "S"; |
6 |
|
|
|
7 |
|
|
atom[0]{ |
8 |
|
|
type = "S"; |
9 |
|
|
position( 0.0, 0.0, 0.0 ); |
10 |
|
|
} |
11 |
|
|
} |
12 |
chuckv |
3409 |
|
13 |
|
|
molecule{ |
14 |
chuckv |
3408 |
|
15 |
chuckv |
3409 |
name = "Butanethiol"; |
16 |
|
|
|
17 |
|
|
|
18 |
|
|
atom[0]{ |
19 |
|
|
type = "S"; |
20 |
chuckv |
3412 |
position( -0.626, 1.709, 0.0 ); |
21 |
chuckv |
3409 |
} |
22 |
|
|
|
23 |
|
|
atom[1]{ |
24 |
|
|
type = "CH2"; |
25 |
|
|
position( 0.0, 0.0, 0.0 ); |
26 |
|
|
} |
27 |
|
|
|
28 |
|
|
atom[2]{ |
29 |
|
|
type = "CH2"; |
30 |
|
|
position( 1.54, 0.0, 0.0 ); |
31 |
|
|
} |
32 |
|
|
|
33 |
|
|
atom[3]{ |
34 |
|
|
type = "CH2"; |
35 |
|
|
position( 2.166, -1.407, 0.0 ); |
36 |
|
|
} |
37 |
|
|
|
38 |
|
|
atom[4]{ |
39 |
|
|
type = "CH3"; |
40 |
|
|
position( 3.706, -1.407, 0.0 ); |
41 |
|
|
} |
42 |
|
|
|
43 |
|
|
|
44 |
|
|
|
45 |
|
|
|
46 |
|
|
bond{ |
47 |
|
|
members( 0, 1 ); |
48 |
|
|
} |
49 |
|
|
|
50 |
|
|
bond{ |
51 |
|
|
members( 1, 2 ); |
52 |
|
|
} |
53 |
|
|
|
54 |
|
|
bond{ |
55 |
|
|
members( 2, 3 ); |
56 |
|
|
} |
57 |
|
|
|
58 |
|
|
bond{ |
59 |
|
|
members( 3, 4 ); |
60 |
|
|
} |
61 |
|
|
|
62 |
|
|
|
63 |
|
|
bend{ |
64 |
|
|
members( 0, 1, 2 ); |
65 |
|
|
} |
66 |
|
|
|
67 |
|
|
bend{ |
68 |
|
|
members( 1, 2, 3 ); |
69 |
|
|
} |
70 |
|
|
|
71 |
|
|
bend{ |
72 |
|
|
members( 2, 3, 4 ); |
73 |
|
|
} |
74 |
|
|
|
75 |
|
|
|
76 |
|
|
torsion{ |
77 |
|
|
members( 0, 1, 2, 3 ); |
78 |
|
|
} |
79 |
|
|
|
80 |
|
|
torsion{ |
81 |
|
|
members( 1, 2, 3, 4 ); |
82 |
|
|
} |
83 |
chuckv |
3412 |
|
84 |
chuckv |
3409 |
} |
85 |
|
|
|
86 |
|
|
#endif |