| 6 |
|
|
| 7 |
|
atom[0]{ |
| 8 |
|
type = "O_TIP4P_FQ"; |
| 9 |
< |
position( 0.0, 0.0, -0.6556 ); |
| 9 |
> |
position( 0.0, 0.0, -0.06556 ); |
| 10 |
|
} |
| 11 |
|
atom[1]{ |
| 12 |
|
type = "H_TIP4P_FQ"; |
| 24 |
|
rigidBody[0]{ |
| 25 |
|
members(0,1,2,3); |
| 26 |
|
} |
| 27 |
+ |
constrainTotalCharge = true; |
| 28 |
|
} |
| 29 |
|
component{ |
| 30 |
|
type = "TIP4P_FQ"; |
| 31 |
|
nMol = 2; |
| 32 |
|
} |
| 33 |
|
|
| 34 |
< |
|
| 34 |
> |
statFileFormat = "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY|ELECTRONIC_TEMPERATURE"; |
| 35 |
|
ensemble = NVE; |
| 36 |
|
forceField = "FlucQ"; |
| 37 |
|
forceFieldFileName = "FQ.frc"; |
| 41 |
|
|
| 42 |
|
flucQ { |
| 43 |
|
targetTemp = 1.0; |
| 44 |
< |
tauThermostat = 10.0; |
| 44 |
> |
tauThermostat = 100.0; |
| 45 |
|
} |
| 46 |
|
|
| 47 |
|
|
