| 1 |
<OpenMD version=1> |
| 2 |
<MetaData> |
| 3 |
|
| 4 |
molecule { |
| 5 |
name = "TIP4P_FQ"; |
| 6 |
|
| 7 |
atom[0]{ |
| 8 |
type = "O_TIP4P_FQ"; |
| 9 |
position( 0.0, 0.0, -0.06556 ); |
| 10 |
} |
| 11 |
atom[1]{ |
| 12 |
type = "H_TIP4P_FQ"; |
| 13 |
position( 0.0, 0.75695, 0.52032 ); |
| 14 |
} |
| 15 |
atom[2]{ |
| 16 |
type = "H_TIP4P_FQ"; |
| 17 |
position( 0.0, -0.75695, 0.52032 ); |
| 18 |
} |
| 19 |
atom[3]{ |
| 20 |
type = "M_TIP4P_FQ"; |
| 21 |
position( 0.0, 0.0, 0.08444 ); |
| 22 |
} |
| 23 |
|
| 24 |
rigidBody[0]{ |
| 25 |
members(0,1,2,3); |
| 26 |
} |
| 27 |
constrainTotalCharge = true; |
| 28 |
} |
| 29 |
component{ |
| 30 |
type = "TIP4P_FQ"; |
| 31 |
nMol = 1; |
| 32 |
} |
| 33 |
|
| 34 |
flucQ { |
| 35 |
propagator = "NVT"; |
| 36 |
targetTemp = 10.0; |
| 37 |
tauThermostat = 1000.0; |
| 38 |
dragCoefficient = 0.0001; |
| 39 |
} |
| 40 |
|
| 41 |
statFileFormat = "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY|ELECTRONIC_TEMPERATURE"; |
| 42 |
|
| 43 |
ensemble = NVE; |
| 44 |
forceField = "FlucQ"; |
| 45 |
forceFieldFileName = "FQ.frc"; |
| 46 |
cutoffMethod = "shifted_force"; |
| 47 |
cutoffRadius = 9.0; |
| 48 |
outputFluctuatingCharges = true; |
| 49 |
runTime = 1e6; |
| 50 |
sampleTime = 100; |
| 51 |
statusTime = 10; |
| 52 |
|
| 53 |
dt = 1; |
| 54 |
useInitialTime = "false"; |
| 55 |
useInitialExtendedSystemState = "false"; |
| 56 |
|
| 57 |
//tempSet = "true"; |
| 58 |
//thermalTime = 10; |
| 59 |
</MetaData> |
| 60 |
<Snapshot> |
| 61 |
<FrameData> |
| 62 |
Time: 10000 |
| 63 |
Hmat: {{ 19.713, 0, 0 }, { 0, 19.713, 0 }, { 0, 0, 19.713 }} |
| 64 |
Thermostat: 0 , 0 |
| 65 |
Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
| 66 |
</FrameData> |
| 67 |
<StuntDoubles> |
| 68 |
0 pvqj 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 |
| 69 |
</StuntDoubles> |
| 70 |
</Snapshot> |
| 71 |
</OpenMD> |
