| 9 |
|
CH4 16.05 |
| 10 |
|
CH3 15.04 |
| 11 |
|
CH2 14.03 |
| 12 |
< |
CH 13.02 |
| 12 |
> |
CH 13.02 |
| 13 |
> |
DIP 9.00765 |
| 14 |
|
SSD 18.0153 |
| 15 |
|
SSD1 18.0153 |
| 16 |
|
SSD_E 18.0153 |
| 17 |
|
SSD_RF 18.0153 |
| 18 |
+ |
TAP 18.0153 |
| 19 |
|
O_TIP3P 15.9994 |
| 20 |
|
O_TIP4P 15.9994 |
| 21 |
+ |
O_TIP4P-Ew 15.9994 |
| 22 |
|
O_TIP5P 15.9994 |
| 23 |
|
O_SPCE 15.9994 |
| 24 |
|
O_SPC 15.9994 |
| 25 |
|
H_TIP3P 1.0079 |
| 26 |
|
H_TIP4P 1.0079 |
| 27 |
+ |
H_TIP4P-Ew 1.0079 |
| 28 |
|
H_TIP5P 1.0079 |
| 29 |
|
H_SPCE 1.0079 |
| 30 |
|
H_SPC 1.0079 |
| 31 |
|
EP_TIP4P 0.0 |
| 32 |
+ |
EP_TIP4P-Ew 0.0 |
| 33 |
|
EP_TIP5P 0.0 |
| 34 |
|
HEAD 196 |
| 35 |
|
TB1 14.03 |
| 39 |
|
TB3 28.06 |
| 40 |
|
TE3 30.08 |
| 41 |
|
H 1.00794 |
| 42 |
< |
He 4.002602 |
| 42 |
> |
He 4.002602 |
| 43 |
|
C 12.0107 |
| 44 |
|
N 14.00674 |
| 45 |
|
O 15.9994 |
| 47 |
|
Ne 20.1797 |
| 48 |
|
S 32.066 |
| 49 |
|
Cl 35.4527 |
| 50 |
+ |
Cl- 35.4527 |
| 51 |
+ |
Na+ 22.98977 |
| 52 |
|
Ar 39.948 |
| 53 |
|
Br 79.904 |
| 54 |
< |
Kr 83.80 |
| 54 |
> |
Kr 83.80 |
| 55 |
> |
U 1.00 |
| 56 |
> |
GB 48.0428 |
| 57 |
|
end AtomTypes |
| 58 |
|
|
| 59 |
|
begin DirectionalAtomTypes |
| 60 |
|
//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
| 61 |
+ |
DIP 0.5 0.5 0 |
| 62 |
|
SSD 1.7696 0.6145 1.1550 |
| 63 |
|
SSD1 1.7696 0.6145 1.1550 |
| 64 |
|
SSD_E 1.7696 0.6145 1.1550 |
| 65 |
|
SSD_RF 1.7696 0.6145 1.1550 |
| 66 |
+ |
TAP 1.7696 0.6145 1.1550 |
| 67 |
|
HEAD 1125 1125 250 |
| 68 |
+ |
GB 86.477 86.477 0 |
| 69 |
|
end DirectionalAtomTypes |
| 70 |
< |
|
| 70 |
> |
|
| 71 |
> |
begin GayBerneAtomTypes |
| 72 |
> |
//Name Sigma 12b_ratio eps eps_ratio mu nu |
| 73 |
> |
GB 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 |
| 74 |
> |
end GayBerneAtomTypes |
| 75 |
> |
|
| 76 |
|
begin LennardJonesAtomTypes |
| 77 |
|
//Name epsilon sigma |
| 78 |
< |
SSD 0.152 3.051 |
| 79 |
< |
SSD1 0.152 3.016 |
| 80 |
< |
SSD_E 0.152 3.035 |
| 81 |
< |
SSD_RF 0.152 3.019 |
| 82 |
< |
O_TIP3P 0.1521 3.15061 |
| 83 |
< |
O_TIP4P 0.1550 3.15365 |
| 84 |
< |
O_TIP5P 0.16 3.12 |
| 85 |
< |
O_SPCE 0.15532 3.16549 |
| 86 |
< |
O_SPC 0.15532 3.16549 |
| 87 |
< |
CH4 0.279 3.73 |
| 88 |
< |
CH3 0.185 3.75 |
| 89 |
< |
CH2 0.0866 3.95 |
| 90 |
< |
CH 0.0189 4.68 |
| 91 |
< |
HEAD 0.185 .75 |
| 92 |
< |
TB1 0.0866 4.0 |
| 93 |
< |
TE1 0.185 4.0 |
| 94 |
< |
TB2 0.25 6.0 |
| 95 |
< |
TE2 0.5 6.0 |
| 96 |
< |
TB3 0.5 8.0 |
| 97 |
< |
TE3 0.75 8.0 |
| 98 |
< |
H 0.017090056482 2.81 |
| 99 |
< |
He 0.020269601874 2.28 |
| 100 |
< |
C 0.101745452544 3.35 |
| 101 |
< |
N 0.074123151951 3.31 |
| 102 |
< |
O 0.122412497592 2.95 |
| 103 |
< |
F 0.104924997936 2.83 |
| 104 |
< |
Ne 0.09339914589 2.72 |
| 105 |
< |
S 0.36366050421 3.52 |
| 106 |
< |
Cl 0.344781953445 3.35 |
| 107 |
< |
Ar 0.238068461226 3.41 |
| 108 |
< |
Br 0.511111921764 3.54 |
| 109 |
< |
Kr 0.32590340268 3.83 |
| 78 |
> |
DIP 0.038025 3.12 |
| 79 |
> |
SSD 0.152 3.051 |
| 80 |
> |
SSD1 0.152 3.016 |
| 81 |
> |
SSD_E 0.152 3.035 |
| 82 |
> |
SSD_RF 0.152 3.019 |
| 83 |
> |
TAP 0.152 2.9 |
| 84 |
> |
O_TIP3P 0.1521 3.15061 |
| 85 |
> |
O_TIP4P 0.1550 3.15365 |
| 86 |
> |
O_TIP4P-Ew 0.16275 3.16435 |
| 87 |
> |
O_TIP5P 0.16 3.12 |
| 88 |
> |
O_SPCE 0.15532 3.16549 |
| 89 |
> |
O_SPC 0.15532 3.16549 |
| 90 |
> |
CH4 0.279 3.73 |
| 91 |
> |
CH3 0.185 3.75 |
| 92 |
> |
CH2 0.0866 3.95 |
| 93 |
> |
CH 0.0189 4.68 |
| 94 |
> |
HEAD 0.185 0.75 |
| 95 |
> |
TB1 0.0866 4.0 |
| 96 |
> |
TE1 0.185 4.0 |
| 97 |
> |
TB2 0.25 6.0 |
| 98 |
> |
TE2 0.5 6.0 |
| 99 |
> |
TB3 0.5 8.0 |
| 100 |
> |
TE3 0.75 8.0 |
| 101 |
> |
H 0.017090056482 2.81 |
| 102 |
> |
He 0.020269601874 2.28 |
| 103 |
> |
C 0.101745452544 3.35 |
| 104 |
> |
N 0.074123151951 3.31 |
| 105 |
> |
O 0.122412497592 2.95 |
| 106 |
> |
F 0.104924997936 2.83 |
| 107 |
> |
Ne 0.09339914589 2.72 |
| 108 |
> |
S 0.36366050421 3.52 |
| 109 |
> |
Cl 0.344781953445 3.35 |
| 110 |
> |
Cl- 0.100 4.445 |
| 111 |
> |
Na+ 0.118 2.579 |
| 112 |
> |
Ar 0.238068461226 3.41 |
| 113 |
> |
Br 0.511111921764 3.54 |
| 114 |
> |
Kr 0.32590340268 3.83 |
| 115 |
> |
U 1.0 1.0 |
| 116 |
|
end LennardJonesAtomTypes |
| 117 |
|
|
| 118 |
|
begin ChargeAtomTypes |
| 119 |
< |
// Name charge |
| 120 |
< |
O_TIP3P -0.834 |
| 121 |
< |
O_SPCE -0.8476 |
| 122 |
< |
O_SPC -0.82 |
| 123 |
< |
H_TIP3P 0.417 |
| 124 |
< |
H_TIP4P 0.520 |
| 125 |
< |
H_TIP5P 0.241 |
| 126 |
< |
H_SPCE 0.4238 |
| 127 |
< |
H_SPC 0.42 |
| 128 |
< |
EP_TIP4P -1.040 |
| 129 |
< |
EP_TIP5P -0.241 |
| 130 |
< |
Cl -1.0 |
| 119 |
> |
// Name charge |
| 120 |
> |
O_TIP3P -0.834 |
| 121 |
> |
O_SPCE -0.8476 |
| 122 |
> |
O_SPC -0.82 |
| 123 |
> |
H_TIP3P 0.417 |
| 124 |
> |
H_TIP4P 0.520 |
| 125 |
> |
H_TIP4P-Ew 0.52422 |
| 126 |
> |
H_TIP5P 0.241 |
| 127 |
> |
H_SPCE 0.4238 |
| 128 |
> |
H_SPC 0.42 |
| 129 |
> |
EP_TIP4P -1.040 |
| 130 |
> |
EP_TIP4P-Ew -1.04844 |
| 131 |
> |
EP_TIP5P -0.241 |
| 132 |
> |
Cl -1.0 |
| 133 |
> |
Cl- -1.0 |
| 134 |
> |
Na+ 1.0 |
| 135 |
|
end ChargeAtomTypes |
| 136 |
|
|
| 137 |
|
begin MultipoleAtomTypes |
| 166 |
|
// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
| 167 |
|
// esu centi-barn) |
| 168 |
|
// |
| 169 |
+ |
DIP d 0.0 0.0 0.0 1.91 |
| 170 |
|
SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
| 171 |
|
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
| 172 |
|
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
| 173 |
|
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
| 174 |
+ |
TAP dq 0.0 0.0 0.0 2.12 -1.682 1.762 -0.08 |
| 175 |
|
//HDP s 0.0 0.0 0.0 20.6 4.63 |
| 176 |
|
end MultipoleAtomTypes |
| 177 |
|
|
| 183 |
|
SSD1 0.07715 3.6613 3.6613 2.75 3.35 2.75 4.0 |
| 184 |
|
end StickyAtomTypes |
| 185 |
|
|
| 186 |
+ |
begin StickyPowerAtomTypes |
| 187 |
+ |
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
| 188 |
+ |
TAP 0.075 5.5 0.25 2.75 3.5 2.75 3.25 |
| 189 |
+ |
end StickyPowerAtomTypes |
| 190 |
|
|
| 191 |
|
begin BondTypes |
| 192 |
|
|
