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gezelter |
1751 |
<OpenMD version=1> |
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<MetaData> |
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molecule { |
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name = "TIP4P_FQ"; |
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atom[0]{ |
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type = "O_TIP4P_FQ"; |
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position( 0.0, 0.0, -0.6556 ); |
| 10 |
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} |
| 11 |
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atom[1]{ |
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type = "H_TIP4P_FQ"; |
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position( 0.0, 0.75695, 0.52032 ); |
| 14 |
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} |
| 15 |
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atom[2]{ |
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type = "H_TIP4P_FQ"; |
| 17 |
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position( 0.0, -0.75695, 0.52032 ); |
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} |
| 19 |
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atom[3]{ |
| 20 |
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type = "M_TIP4P_FQ"; |
| 21 |
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position( 0.0, 0.0, 0.08444 ); |
| 22 |
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} |
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rigidBody[0]{ |
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members(0,1,2,3); |
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} |
| 27 |
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} |
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component{ |
| 29 |
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type = "TIP4P_FQ"; |
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nMol = 2; |
| 31 |
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} |
| 32 |
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| 33 |
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ensemble = NVE; |
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forceField = "FlucQ"; |
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forceFieldFileName = "FQ.frc"; |
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cutoffMethod = "shifted_force"; |
| 38 |
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dielectric = 80.0; |
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cutoffRadius = 9.0; |
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outputFluctuatingCharges = true; |
| 41 |
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| 42 |
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targetTemp = 300; |
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targetPressure = 1.0; |
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| 45 |
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tauThermostat = 1e3; |
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tauBarostat = 1e4; |
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| 48 |
gezelter |
1761 |
flucQ { |
| 49 |
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targetTemp = 1.0; |
| 50 |
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tauThermostat = 10.0; |
| 51 |
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} |
| 52 |
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| 54 |
gezelter |
1751 |
dt = 1.0; |
| 55 |
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runTime = 1e4; |
| 56 |
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useInitialTime = "false"; |
| 57 |
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useInitialExtendedSystemState = "false"; |
| 58 |
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| 59 |
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//tempSet = "true"; |
| 60 |
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//thermalTime = 10; |
| 61 |
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sampleTime = 100; |
| 62 |
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statusTime = 10; |
| 63 |
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</MetaData> |
| 64 |
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<Snapshot> |
| 65 |
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<FrameData> |
| 66 |
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Time: 20000 |
| 67 |
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Hmat: {{ 19.713, 0, 0 }, { 0, 19.713, 0 }, { 0, 0, 19.713 }} |
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</FrameData> |
| 69 |
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<StuntDoubles> |
| 70 |
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0 pvqj 0.0 0.0 0.0 -9.930000e-04 -2.397000e-03 -1.573000e-03 5.072750e-01 -7.075410e-01 3.148250e-01 -3.780790e-01 1.549000e-03 3.620000e-03 1.009100e-02 |
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1 pvqj 5.0 0.0 0.0 -2.782000e-03 -6.600000e-04 4.056000e-03 9.326000e-03 1.858280e-01 -9.793550e-01 -7.903000e-02 -6.290000e-04 -1.134100e-02 -1.901100e-02 |
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</StuntDoubles> |
| 73 |
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</Snapshot> |
| 74 |
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</OpenMD> |
