8 |
|
CH4 0 0 16.05 0.279 3.73 |
9 |
|
CH3 0 0 15.04 0.185 3.75 |
10 |
|
CH2 0 0 14.03 0.0866 3.95 |
11 |
+ |
CH 0 0 13.02 0.0189 4.68 |
12 |
|
SSD 1 1 18.03 0.152 3.051 2.35 0.07715 3.7284 |
13 |
|
HEAD 1 0 196 0.185 5.75 20.6 |
14 |
|
|
16 |
|
#BondTypes |
17 |
|
!Atom1 Atom2 type distance |
18 |
|
|
18 |
– |
HEAD CH2 fixed 2.75 |
19 |
|
HEAD CH3 fixed 2.75 |
20 |
+ |
HEAD CH2 fixed 2.75 |
21 |
+ |
HEAD CH fixed 2.75 |
22 |
|
CH3 CH3 fixed 1.54 |
23 |
|
CH3 CH2 fixed 1.54 |
24 |
+ |
CH3 CH fixed 1.54 |
25 |
|
CH2 CH2 fixed 1.54 |
26 |
+ |
CH2 CH fixed 1.54 |
27 |
+ |
CH CH fixed 1.54 |
28 |
|
|
29 |
|
|
30 |
|
#BendTypes |
32 |
|
!V_bend = k1 * ( th - th0 )^2 + k2 * ( th - th0 ) + k3 |
33 |
|
|
34 |
|
|
35 |
+ |
GHOST HEAD CH2 quadratic 58.84 0.0 0.0 90.0 |
36 |
|
HEAD CH2 HEAD quadratic 58.84 0.0 0.0 114.0 |
37 |
< |
HEAD CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
37 |
> |
HEAD CH2 GHOST quadratic 58.84 0.0 0.0 90.0 |
38 |
|
HEAD CH2 CH3 quadratic 58.84 0.0 0.0 114.0 |
39 |
+ |
HEAD CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
40 |
+ |
HEAD CH2 CH quadratic 58.84 0.0 0.0 114.0 |
41 |
+ |
HEAD CH CH3 quadratic 58.84 0.0 0.0 112.0 |
42 |
+ |
HEAD CH CH2 quadratic 58.84 0.0 0.0 112.0 |
43 |
+ |
HEAD CH CH quadratic 58.84 0.0 0.0 112.0 |
44 |
|
CH3 CH2 CH3 quadratic 58.84 0.0 0.0 114.0 |
45 |
|
CH3 CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
46 |
+ |
CH3 CH2 CH quadratic 58.84 0.0 0.0 114.0 |
47 |
+ |
CH3 CH CH3 quadratic 58.84 0.0 0.0 112.0 |
48 |
+ |
CH3 CH CH2 quadratic 58.84 0.0 0.0 112.0 |
49 |
+ |
CH3 CH CH quadratic 58.84 0.0 0.0 112.0 |
50 |
|
CH2 CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
51 |
+ |
CH2 CH2 CH quadratic 58.84 0.0 0.0 114.0 |
52 |
+ |
CH2 CH CH2 quadratic 58.84 0.0 0.0 112.0 |
53 |
+ |
CH2 CH CH quadratic 58.84 0.0 0.0 112.0 |
54 |
+ |
CH CH2 CH quadratic 58.84 0.0 0.0 114.0 |
55 |
+ |
CH CH CH quadratic 58.84 0.0 0.0 112.0 |
56 |
|
|
37 |
– |
|
57 |
|
#TorsionTypes |
58 |
|
!Atom1 Atom2 Atom3 Atom4 type k1 k2 k3 k4 ( all are kcal/mol ) |
59 |
|
!V_torsion = k1(cos phi)^3 + k2(cos phi)^2 + k3(cos phi) + k4 |
60 |
|
|
61 |
|
HEAD CH2 CH2 HEAD cubic 5.9602 -0.2568 -3.802 2.1586 |
62 |
< |
HEAD CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 |
62 |
> |
HEAD CH2 CH HEAD cubic 3.3254 -0.4215 -1.686 1.1661 |
63 |
> |
HEAD CH CH HEAD cubic 3.3254 -0.4215 -1.686 1.1661 |
64 |
|
HEAD CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586 |
65 |
+ |
HEAD CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
66 |
+ |
HEAD CH CH2 CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
67 |
+ |
HEAD CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
68 |
+ |
HEAD CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 |
69 |
+ |
HEAD CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
70 |
+ |
HEAD CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
71 |
+ |
HEAD CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
72 |
+ |
HEAD CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 |
73 |
+ |
HEAD CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
74 |
+ |
HEAD CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 |
75 |
+ |
HEAD CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
76 |
|
CH3 CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586 |
77 |
+ |
CH3 CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
78 |
+ |
CH3 CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
79 |
|
CH3 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 |
80 |
+ |
CH3 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
81 |
+ |
CH3 CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
82 |
+ |
CH3 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
83 |
+ |
CH3 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 |
84 |
+ |
CH3 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
85 |
+ |
CH3 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 |
86 |
+ |
CH3 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
87 |
|
CH2 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 |
88 |
+ |
CH2 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
89 |
+ |
CH2 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
90 |
+ |
CH2 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 |
91 |
+ |
CH2 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
92 |
+ |
CH2 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 |
93 |
+ |
CH2 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
94 |
+ |
CH CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 |
95 |
+ |
CH CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
96 |
+ |
CH CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |