| 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 |
| 55 |
|
Br 79.904 |
| 56 |
|
Kr 83.80 |
| 57 |
|
U 1.00 |
| 58 |
< |
GB 48.0428 |
| 58 |
> |
GBPaper 48.0428 |
| 59 |
> |
linear 48.0428 |
| 60 |
> |
Pchg+ 5.000 |
| 61 |
> |
Pchg- 5.000 |
| 62 |
> |
PDIP 10.000 |
| 63 |
|
end AtomTypes |
| 64 |
|
|
| 65 |
|
begin DirectionalAtomTypes |
| 66 |
|
//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
| 67 |
+ |
H_DIP3P 0 0 0 |
| 68 |
+ |
DIP 0.8202 0.8202 0 |
| 69 |
|
SSD 1.7696 0.6145 1.1550 |
| 70 |
|
SSD1 1.7696 0.6145 1.1550 |
| 71 |
|
SSD_E 1.7696 0.6145 1.1550 |
| 72 |
|
SSD_RF 1.7696 0.6145 1.1550 |
| 73 |
|
TAP 1.7696 0.6145 1.1550 |
| 74 |
|
HEAD 1125 1125 250 |
| 75 |
< |
GB 86.477 86.477 0 |
| 75 |
> |
GBPaper 86.477 86.477 0 |
| 76 |
> |
linear 86.477 86.477 0 |
| 77 |
> |
PDIP 10.0 10.0 0 |
| 78 |
|
end DirectionalAtomTypes |
| 79 |
|
|
| 80 |
|
begin GayBerneAtomTypes |
| 81 |
< |
//Name Sigma 12b_ratio eps eps_ratio mu nu |
| 82 |
< |
GB 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 |
| 81 |
> |
//Name Sigma l2b_ratio eps eps_ratio mu nu |
| 82 |
> |
GBPaper 3.35 3.0 0.774729 0.2 2.0 1.0 |
| 83 |
> |
linear 2.8104 3.555721 0.774729 0.150814 2.0 1.0 |
| 84 |
|
end GayBerneAtomTypes |
| 85 |
|
|
| 86 |
|
begin LennardJonesAtomTypes |
| 87 |
|
//Name epsilon sigma |
| 88 |
+ |
DIP 0.038025 3.12 |
| 89 |
|
SSD 0.152 3.051 |
| 90 |
|
SSD1 0.152 3.016 |
| 91 |
|
SSD_E 0.152 3.035 |
| 92 |
|
SSD_RF 0.152 3.019 |
| 93 |
|
TAP 0.152 2.9 |
| 94 |
+ |
O_DIP3P 0.1521 3.15061 |
| 95 |
|
O_TIP3P 0.1521 3.15061 |
| 96 |
|
O_TIP4P 0.1550 3.15365 |
| 97 |
|
O_TIP4P-Ew 0.16275 3.16435 |
| 124 |
|
Br 0.511111921764 3.54 |
| 125 |
|
Kr 0.32590340268 3.83 |
| 126 |
|
U 1.0 1.0 |
| 127 |
+ |
Pchg+ 0.1 3.0 |
| 128 |
+ |
Pchg- 0.1 3.0 |
| 129 |
+ |
PDIP 0.15 5.0 |
| 130 |
|
end LennardJonesAtomTypes |
| 131 |
|
|
| 132 |
|
begin ChargeAtomTypes |
| 146 |
|
Cl -1.0 |
| 147 |
|
Cl- -1.0 |
| 148 |
|
Na+ 1.0 |
| 149 |
+ |
Pchg+ 0.5 |
| 150 |
+ |
Pchg- -1.0 |
| 151 |
|
end ChargeAtomTypes |
| 152 |
|
|
| 153 |
|
begin MultipoleAtomTypes |
| 182 |
|
// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
| 183 |
|
// esu centi-barn) |
| 184 |
|
// |
| 185 |
+ |
H_DIP3P d 0.0 0.0 0.0 1.91 |
| 186 |
+ |
DIP d 0.0 0.0 0.0 1.91 |
| 187 |
|
SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
| 188 |
|
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
| 189 |
|
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
| 190 |
|
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
| 191 |
|
TAP dq 0.0 0.0 0.0 2.12 -1.682 1.762 -0.08 |
| 192 |
+ |
PDIP d 0.0 0.0 0.0 9.6064 |
| 193 |
|
//HDP s 0.0 0.0 0.0 20.6 4.63 |
| 194 |
|
end MultipoleAtomTypes |
| 195 |
|
|
