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 |
+ |
TB1 0 0 57.375 0.0866 4.0 |
15 |
+ |
TE1 0 0 65.0 0.185 4.0 |
16 |
+ |
TB2 0 0 57.375 0.0866 6.0 |
17 |
+ |
TE2 0 0 65.0 0.185 6.0 |
18 |
+ |
TB3 0 0 57.375 0.0866 8.0 |
19 |
+ |
TE3 0 0 65.0 0.185 8.0 |
20 |
|
|
15 |
– |
|
21 |
|
#BondTypes |
22 |
|
!Atom1 Atom2 type distance |
23 |
|
|
24 |
|
HEAD CH3 fixed 2.75 |
25 |
|
HEAD CH2 fixed 2.75 |
26 |
|
HEAD CH fixed 2.75 |
27 |
+ |
HEAD TB1 fixed 2.76 |
28 |
+ |
HEAD TB2 fixed 3.33 |
29 |
+ |
HEAD TB3 fixed 3.90 |
30 |
|
CH3 CH3 fixed 1.54 |
31 |
|
CH3 CH2 fixed 1.54 |
32 |
|
CH3 CH fixed 1.54 |
33 |
|
CH2 CH2 fixed 1.54 |
34 |
|
CH2 CH fixed 1.54 |
35 |
|
CH CH fixed 1.54 |
36 |
+ |
TB1 TB1 fixed 1.56 |
37 |
+ |
TB2 TB2 fixed 2.34 |
38 |
+ |
TB3 TB3 fixed 3.12 |
39 |
+ |
TB1 TE1 fixed 1.56 |
40 |
+ |
TB2 TE2 fixed 2.34 |
41 |
+ |
TB3 TE3 fixed 3.12 |
42 |
|
|
43 |
|
|
44 |
+ |
|
45 |
|
#BendTypes |
46 |
|
!Atom1 Atom2 Atom3 type k1 k2 k3 theta_0 ( k1 -> kcal/mol/degrees^2; theta_0 ->degrees ) |
47 |
|
!V_bend = k1 * ( th - th0 )^2 + k2 * ( th - th0 ) + k3 |
50 |
|
GHOST HEAD CH2 quadratic 58.84 0.0 0.0 90.0 |
51 |
|
HEAD CH2 HEAD quadratic 58.84 0.0 0.0 114.0 |
52 |
|
HEAD CH2 GHOST quadratic 58.84 0.0 0.0 90.0 |
53 |
+ |
HEAD TB1 GHOST quadratic 58.84 0.0 0.0 90.0 |
54 |
+ |
HEAD TB2 GHOST quadratic 58.84 0.0 0.0 90.0 |
55 |
+ |
HEAD TB3 GHOST quadratic 58.84 0.0 0.0 90.0 |
56 |
|
HEAD CH2 CH3 quadratic 58.84 0.0 0.0 114.0 |
57 |
|
HEAD CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
58 |
+ |
HEAD TB1 TB1 quadratic 58.84 0.0 0.0 114.0 |
59 |
+ |
HEAD TB2 TB2 quadratic 58.84 0.0 0.0 114.0 |
60 |
+ |
HEAD TB3 TB3 quadratic 58.84 0.0 0.0 114.0 |
61 |
|
HEAD CH2 CH quadratic 58.84 0.0 0.0 114.0 |
62 |
|
HEAD CH CH3 quadratic 58.84 0.0 0.0 112.0 |
63 |
|
HEAD CH CH2 quadratic 58.84 0.0 0.0 112.0 |
74 |
|
CH2 CH CH quadratic 58.84 0.0 0.0 112.0 |
75 |
|
CH CH2 CH quadratic 58.84 0.0 0.0 114.0 |
76 |
|
CH CH CH quadratic 58.84 0.0 0.0 112.0 |
77 |
+ |
TB1 TB1 TB1 quadratic 58.84 0.0 0.0 114.0 |
78 |
+ |
TB2 TB2 TB2 quadratic 58.84 0.0 0.0 114.0 |
79 |
+ |
TB3 TB3 TB3 quadratic 58.84 0.0 0.0 114.0 |
80 |
+ |
TE1 TB1 TB1 quadratic 58.84 0.0 0.0 114.0 |
81 |
+ |
TE2 TB2 TB2 quadratic 58.84 0.0 0.0 114.0 |
82 |
+ |
TE3 TB3 TB3 quadratic 58.84 0.0 0.0 114.0 |
83 |
|
|
84 |
|
#TorsionTypes |
85 |
|
!Atom1 Atom2 Atom3 Atom4 type k1 k2 k3 k4 ( all are kcal/mol ) |
100 |
|
HEAD CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
101 |
|
HEAD CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 |
102 |
|
HEAD CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
103 |
+ |
HEAD TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586 |
104 |
+ |
HEAD TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586 |
105 |
+ |
HEAD TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586 |
106 |
|
CH3 CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586 |
107 |
|
CH3 CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
108 |
|
CH3 CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
124 |
|
CH CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 |
125 |
|
CH CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
126 |
|
CH CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
127 |
+ |
TB1 TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586 |
128 |
+ |
TB2 TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586 |
129 |
+ |
TB3 TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586 |
130 |
+ |
TE1 TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586 |
131 |
+ |
TE2 TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586 |
132 |
+ |
TE3 TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586 |