| 2 |
|
// |
| 3 |
|
// The sections are divided into AtomTypes |
| 4 |
|
// |
| 5 |
< |
//any parameters (but not all) are derived from the TRAPPE force field |
| 5 |
> |
// many parameters (but not all) are derived from the TRAPPE force field |
| 6 |
|
// of Siepmann's group. |
| 7 |
+ |
|
| 8 |
+ |
begin Options |
| 9 |
+ |
Name = "DUFF" |
| 10 |
+ |
GayBerneMu = 2.0 |
| 11 |
+ |
GayBerneNu = 1.0 |
| 12 |
+ |
end Options |
| 13 |
+ |
|
| 14 |
|
begin AtomTypes |
| 15 |
|
//Name mass (amu) |
| 16 |
|
CH4 16.05 |
| 28 |
|
O_TIP4P 15.9994 |
| 29 |
|
O_TIP4P-Ew 15.9994 |
| 30 |
|
O_TIP5P 15.9994 |
| 31 |
< |
O_TIP5P-E 15.9994 |
| 31 |
> |
O_TIP5P-E 15.9994 |
| 32 |
|
O_SPCE 15.9994 |
| 33 |
|
O_SPC 15.9994 |
| 34 |
|
H_DIP3P 1.0079 |
| 64 |
|
Kr 83.80 |
| 65 |
|
U 1.00 |
| 66 |
|
GBPaper 48.0428 |
| 67 |
< |
linear 48.0428 |
| 67 |
> |
GBlinear 48.0428 |
| 68 |
> |
GBC6H6 78.11184 |
| 69 |
> |
GBCH3OH 32.04186 |
| 70 |
> |
GBH2O 18.0153 |
| 71 |
|
Pchg+ 5.000 |
| 72 |
|
Pchg- 5.000 |
| 73 |
|
PDIP 10.000 |
| 85 |
|
TAP 1.7696 0.6145 1.1550 |
| 86 |
|
HEAD 1125 1125 250 |
| 87 |
|
GBPaper 86.477 86.477 0 |
| 88 |
< |
linear 86.477 86.477 0 |
| 88 |
> |
GBlinear 86.477 86.477 0 |
| 89 |
> |
GBC6H6 88.781 88.781 177.561 |
| 90 |
> |
GBCH3OH 4.056 20.258 20.999 |
| 91 |
> |
GBH2O 1.777 0.581 1.196 |
| 92 |
|
PDIP 10.0 10.0 0 |
| 93 |
|
end DirectionalAtomTypes |
| 94 |
|
|
| 95 |
|
begin GayBerneAtomTypes |
| 96 |
< |
//Name Sigma l2b_ratio eps eps_ratio mu nu |
| 97 |
< |
GBPaper 3.35 3.0 0.774729 0.2 2.0 1.0 |
| 98 |
< |
linear 2.8104 3.555721 0.774729 0.150814 2.0 1.0 |
| 96 |
> |
//Name d l eps eps_ratio dw |
| 97 |
> |
GBPaper 3.35 10.05 0.774729 0.2 1.0 |
| 98 |
> |
GBlinear 2.8104 9.993 0.774729 0.150814 1.0 |
| 99 |
> |
GBC6H6 4.65 2.03 0.540 3.67 0.6 |
| 100 |
> |
GBCH3OH 2.55 3.18 0.542 1.03 1.0 |
| 101 |
|
end GayBerneAtomTypes |
| 102 |
|
|
| 103 |
|
begin LennardJonesAtomTypes |
| 104 |
< |
//Name epsilon sigma |
| 104 |
> |
//Name epsilon sigma |
| 105 |
|
DIP 0.038025 3.12 |
| 106 |
|
SSD 0.152 3.051 |
| 107 |
|
SSD1 0.152 3.016 |
| 113 |
|
O_TIP4P 0.1550 3.15365 |
| 114 |
|
O_TIP4P-Ew 0.16275 3.16435 |
| 115 |
|
O_TIP5P 0.16 3.12 |
| 116 |
< |
O_TIP5P-E 0.178 3.097 |
| 116 |
> |
O_TIP5P-E 0.178 3.097 |
| 117 |
|
O_SPCE 0.15532 3.16549 |
| 118 |
|
O_SPC 0.15532 3.16549 |
| 119 |
|
CH4 0.279 3.73 |
| 146 |
|
Pchg- 0.1 3.0 |
| 147 |
|
PDIP 0.15 5.0 |
| 148 |
|
DPD 1.194 4.70 |
| 149 |
+ |
GBH2O 0.2 2.35 |
| 150 |
|
end LennardJonesAtomTypes |
| 151 |
|
|
| 152 |
|
begin ChargeAtomTypes |
| 210 |
|
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
| 211 |
|
TAP dq 0.0 0.0 0.0 2.12 -1.682 1.762 -0.08 |
| 212 |
|
PDIP d 0.0 0.0 0.0 9.6064 |
| 213 |
+ |
GBH2O dq 0.0 0.0 0.0 1.772 -2.165 2.446 -0.281 |
| 214 |
+ |
GBC6H6 q 0.0 0.0 0.0 4.584 4.584 -9.169 |
| 215 |
|
//HDP s 0.0 0.0 0.0 20.6 4.63 |
| 216 |
|
end MultipoleAtomTypes |
| 217 |
|
|
