1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
|
BONDS
CTL2 HAL2 309.00 1.111 ! alkanes, 4/98
CTL3 HAL3 322.00 1.111 ! alkanes, 4/98
CTL2 CTL2 222.500 1.530 ! alkanes, 3/92
CTL2 CTL3 222.500 1.528 ! alkanes, 3/92
ANGLES
HAL2 CTL2 HAL2 35.500 109.00 5.40 1.80200 ! alkane, 3/92
HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92
HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92
HAL2 CTL2 CTL3 34.600 110.10 22.53 2.179 ! alkane, 4/98
CTL2 CTL2 CTL3 58.000 115.00 8.00 2.561 ! alkane, 3/92
CTL2 CTL2 CTL2 58.000 115.00 8.00 2.561 ! alkane, 3/92
HAL3 CTL3 CTL2 34.600 110.10 22.53 2.179 ! alkane, 4/98
HAL2 CTL2 CTL2 26.500 110.10 22.53 2.179 ! alkane, 4/98
DIHEDRALS
CTL3 CTL2 CTL2 CTL3 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer
CTL3 CTL2 CTL2 CTL3 0.15 4 0.00 ! alkane, 4/98, adm jr.
CTL3 CTL2 CTL2 CTL3 0.10 6 180.00 ! alkane, 4/98, adm jr.
CTL2 CTL2 CTL2 CTL2 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer
CTL2 CTL2 CTL2 CTL2 0.15 4 0.00 ! alkane, 4/98, adm jr.
CTL2 CTL2 CTL2 CTL2 0.10 6 180.00 ! alkane, 4/98, adm jr.
CTL3 CTL2 CTL2 CTL2 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer
CTL3 CTL2 CTL2 CTL2 0.15 4 0.00 ! alkane, 4/98, adm jr.
CTL3 CTL2 CTL2 CTL2 0.10 6 180.00 ! alkane, 4/98, adm jr.
HAL2 CTL2 CTL3 HAL3 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell
CTL2 CTL2 CTL3 HAL3 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell
CTL3 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell
CTL2 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell
HAL2 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell
IMPROPER
NONBONDED
HAL2 0.0 -0.028 1.3400 ! alkane, yin and mackerell, 4/98
HAL3 0.0 -0.024 1.3400 ! alkane, yin and mackerell, 4/98
CTL2 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
CTL3 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
HBOND CUTHB 0.5
END
|
