| 103 |
|
end DirectionalAtomTypes |
| 104 |
|
|
| 105 |
|
begin GayBerneAtomTypes |
| 106 |
< |
//Name d l eps eps_ratio dw |
| 107 |
< |
TESTP 5.0 10.0 0.185 1 1.0 |
| 108 |
< |
GBPaper 3.35 10.05 0.774729 0.2 1.0 |
| 109 |
< |
GBlinear 2.8104 9.993 0.774729 0.150814 1.0 |
| 110 |
< |
GBlipid 4.596194077712558909 13.78858223313767673 1.0 0.2 1.0 |
| 111 |
< |
//GBlh 4.596194077712558909 4.596194077712558909 0.185 1.0 1.0 |
| 112 |
< |
GBlh 6.2 6.2 0.185 1.0 1.0 |
| 113 |
< |
//GBlh 6.4 6.7 0.185 0.946 1.0 |
| 114 |
< |
//GBlh 6.3 6.919249181153943059 0.185 0.7 1.0 |
| 115 |
< |
//GBlh 6.2 7.144250780437044745 0.185 0.7 1.0 |
| 116 |
< |
//GBlh 6.1 7.380408492340768611 0.185 0.6 1.0 |
| 117 |
< |
GBC6H6 4.65 2.03 0.540 3.67 0.6 |
| 118 |
< |
GBCH3OH 2.55 3.18 0.542 1.03 1.0 |
| 119 |
< |
GBAr 3.41 3.41 0.2381 1.0 1.0 |
| 120 |
< |
GBKr 3.83 3.83 0.3259 1.0 1.0 |
| 106 |
> |
//Name d l Ex Es Ee dw |
| 107 |
> |
TESTP 4.2426 5.6568 0.185 0.185 0.185 1.0 |
| 108 |
> |
TESTP2 3.81838 14.142 1.5 1.5 0.3 1.0 |
| 109 |
> |
GBDPPCh 4.2426 5.6568 0.185 0.185 0.185 1.0 |
| 110 |
> |
GBPOPEh 1.5 5.14 0.185 0.185 0.185 1.0 |
| 111 |
> |
GBDPPCt 3.81838 14.142 1.5 1.5 0.3 1.0 |
| 112 |
> |
GBPOPEt 5 22 1.5 1.5 0.3 1.0 |
| 113 |
> |
GBPaper 3.35 10.05 0.774729 0.774729 0.154945 1.0 |
| 114 |
> |
GBlinear 2.8104 9.993 0.774729 0.774729 0.116839 1.0 |
| 115 |
> |
GBlipid 4.596194077712558909 13.78858223313767673 1.0 1.0 0.2 1.0 |
| 116 |
> |
//GBlh 4.596194077712558909 4.596194077712558909 0.185 0.185 1.0 1.0 |
| 117 |
> |
GBlh 6.2 6.2 0.185 0.185 0.185 1.0 |
| 118 |
> |
//GBlh 6.4 6.7 0.185 0.185 0.17501 1.0 |
| 119 |
> |
//GBlh 6.3 6.919249181153943059 0.185 0.185 0.1295 1.0 |
| 120 |
> |
//GBlh 6.2 7.144250780437044745 0.185 0.185 0.1295 1.0 |
| 121 |
> |
//GBlh 6.1 7.380408492340768611 0.185 0.185 0.111 1.0 |
| 122 |
> |
GBC6H6 4.65 2.03 0.540 0.540 1.9818 0.6 |
| 123 |
> |
GBCH3OH 2.55 3.18 0.542 0.542 0.55826 1.0 |
| 124 |
|
end GayBerneAtomTypes |
| 125 |
|
|
| 126 |
|
begin LennardJonesAtomTypes |
