14 |
|
CH4 16.05 |
15 |
|
CH3 15.04 |
16 |
|
CH2 14.03 |
17 |
< |
CH 13.02 |
17 |
> |
CH 13.02 |
18 |
> |
thCH3 15.04 |
19 |
> |
thCH2 14.03 |
20 |
> |
thS 32.0655 |
21 |
|
SSD 18.0153 |
22 |
|
SSD1 18.0153 |
23 |
|
SSD_E 18.0153 |
77 |
|
CH2 0.0866 3.95 |
78 |
|
CH 0.0189 4.68 |
79 |
|
C 0.101745452544 3.35 |
80 |
+ |
thCH3 0.2146 3.76 |
81 |
+ |
thCH2 0.1127 3.96 |
82 |
+ |
thS 0.2504 4.45 |
83 |
|
end LennardJonesAtomTypes |
84 |
|
|
85 |
|
begin SCAtomTypes |
111 |
|
|
112 |
|
//LennardJones |
113 |
|
// sigma epsilon |
114 |
+ |
Au thCH3 LennardJones 0.2146 3.54 |
115 |
+ |
Au thCH2 LennardJones 0.1749 3.54 |
116 |
+ |
Au thS LennardJones 9.180 4.45 |
117 |
|
|
109 |
– |
|
118 |
|
//Shifted Morse |
119 |
|
// r0 D0 beta0 |
120 |
|
Au O_SPCE ShiftedMorse 3.70 0.0424 0.769 |