| 9 |
|
CH4 16.05 |
| 10 |
|
CH3 15.04 |
| 11 |
|
CH2 14.03 |
| 12 |
< |
CH 13.02 |
| 12 |
> |
CH 13.02 |
| 13 |
> |
DIP 9.00764 |
| 14 |
|
SSD 18.0153 |
| 15 |
|
SSD1 18.0153 |
| 16 |
|
SSD_E 18.0153 |
| 17 |
|
SSD_RF 18.0153 |
| 18 |
|
TAP 18.0153 |
| 19 |
+ |
O_DIP3P 15.9994 |
| 20 |
|
O_TIP3P 15.9994 |
| 21 |
|
O_TIP4P 15.9994 |
| 22 |
|
O_TIP4P-Ew 15.9994 |
| 23 |
|
O_TIP5P 15.9994 |
| 24 |
|
O_SPCE 15.9994 |
| 25 |
|
O_SPC 15.9994 |
| 26 |
+ |
H_DIP3P 1.0079 |
| 27 |
|
H_TIP3P 1.0079 |
| 28 |
|
H_TIP4P 1.0079 |
| 29 |
|
H_TIP4P-Ew 1.0079 |
| 60 |
|
|
| 61 |
|
begin DirectionalAtomTypes |
| 62 |
|
//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
| 63 |
+ |
H_DIP3P 0 0 0 |
| 64 |
+ |
DIP 0.8202 0.8202 0 |
| 65 |
|
SSD 1.7696 0.6145 1.1550 |
| 66 |
|
SSD1 1.7696 0.6145 1.1550 |
| 67 |
|
SSD_E 1.7696 0.6145 1.1550 |
| 78 |
|
|
| 79 |
|
begin LennardJonesAtomTypes |
| 80 |
|
//Name epsilon sigma |
| 81 |
+ |
DIP 0.038025 3.12 |
| 82 |
|
SSD 0.152 3.051 |
| 83 |
|
SSD1 0.152 3.016 |
| 84 |
|
SSD_E 0.152 3.035 |
| 85 |
|
SSD_RF 0.152 3.019 |
| 86 |
|
TAP 0.152 2.9 |
| 87 |
+ |
O_DIP3P 0.1521 3.15061 |
| 88 |
|
O_TIP3P 0.1521 3.15061 |
| 89 |
|
O_TIP4P 0.1550 3.15365 |
| 90 |
|
O_TIP4P-Ew 0.16275 3.16435 |
| 170 |
|
// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
| 171 |
|
// esu centi-barn) |
| 172 |
|
// |
| 173 |
+ |
H_DIP3P d 0.0 0.0 0.0 1.91 |
| 174 |
+ |
DIP d 0.0 0.0 0.0 1.91 |
| 175 |
|
SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
| 176 |
|
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
| 177 |
|
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
