| 35 |
|
forceField = "FlucQ"; |
| 36 |
|
forceFieldFileName = "FQ.frc"; |
| 37 |
|
cutoffMethod = "shifted_force"; |
| 38 |
– |
dielectric = 80.0; |
| 38 |
|
cutoffRadius = 9.0; |
| 39 |
|
outputFluctuatingCharges = true; |
| 40 |
|
|
| 42 |
– |
targetTemp = 300; |
| 43 |
– |
targetPressure = 1.0; |
| 44 |
– |
|
| 45 |
– |
tauThermostat = 1e3; |
| 46 |
– |
tauBarostat = 1e4; |
| 47 |
– |
|
| 41 |
|
flucQ { |
| 42 |
|
targetTemp = 1.0; |
| 43 |
|
tauThermostat = 10.0; |
| 44 |
|
} |
| 45 |
|
|
| 46 |
|
|
| 47 |
< |
dt = 1.0; |
| 47 |
> |
dt = 0.1; |
| 48 |
|
runTime = 1e4; |
| 49 |
|
useInitialTime = "false"; |
| 50 |
|
useInitialExtendedSystemState = "false"; |
| 51 |
|
|
| 52 |
< |
//tempSet = "true"; |
| 53 |
< |
//thermalTime = 10; |
| 61 |
< |
sampleTime = 100; |
| 62 |
< |
statusTime = 10; |
| 52 |
> |
sampleTime = 1; |
| 53 |
> |
statusTime = 1; |
| 54 |
|
</MetaData> |
| 55 |
|
<Snapshot> |
| 56 |
|
<FrameData> |
