| 1 |
gezelter |
1751 |
<OpenMD version=1> |
| 2 |
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<MetaData> |
| 3 |
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| 4 |
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molecule { |
| 5 |
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name = "TIP4P_FQ"; |
| 6 |
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| 7 |
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atom[0]{ |
| 8 |
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type = "O_TIP4P_FQ"; |
| 9 |
gezelter |
1870 |
position( 0.0, 0.0, -0.06556 ); |
| 10 |
gezelter |
1751 |
} |
| 11 |
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atom[1]{ |
| 12 |
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type = "H_TIP4P_FQ"; |
| 13 |
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position( 0.0, 0.75695, 0.52032 ); |
| 14 |
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} |
| 15 |
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atom[2]{ |
| 16 |
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type = "H_TIP4P_FQ"; |
| 17 |
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position( 0.0, -0.75695, 0.52032 ); |
| 18 |
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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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} |
| 23 |
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| 24 |
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rigidBody[0]{ |
| 25 |
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members(0,1,2,3); |
| 26 |
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} |
| 27 |
gezelter |
1870 |
constrainTotalCharge = true; |
| 28 |
gezelter |
1751 |
} |
| 29 |
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component{ |
| 30 |
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type = "TIP4P_FQ"; |
| 31 |
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nMol = 2; |
| 32 |
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} |
| 33 |
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| 34 |
gezelter |
1870 |
statFileFormat = "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY|ELECTRONIC_TEMPERATURE"; |
| 35 |
gezelter |
1751 |
ensemble = NVE; |
| 36 |
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forceField = "FlucQ"; |
| 37 |
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forceFieldFileName = "FQ.frc"; |
| 38 |
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cutoffMethod = "shifted_force"; |
| 39 |
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cutoffRadius = 9.0; |
| 40 |
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outputFluctuatingCharges = true; |
| 41 |
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| 42 |
gezelter |
1761 |
flucQ { |
| 43 |
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targetTemp = 1.0; |
| 44 |
gezelter |
1871 |
tauThermostat = 100.0; |
| 45 |
gezelter |
1761 |
} |
| 46 |
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| 47 |
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| 48 |
gezelter |
1766 |
dt = 0.1; |
| 49 |
gezelter |
1751 |
runTime = 1e4; |
| 50 |
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useInitialTime = "false"; |
| 51 |
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useInitialExtendedSystemState = "false"; |
| 52 |
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| 53 |
gezelter |
1766 |
sampleTime = 1; |
| 54 |
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statusTime = 1; |
| 55 |
gezelter |
1751 |
</MetaData> |
| 56 |
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<Snapshot> |
| 57 |
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<FrameData> |
| 58 |
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Time: 20000 |
| 59 |
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Hmat: {{ 19.713, 0, 0 }, { 0, 19.713, 0 }, { 0, 0, 19.713 }} |
| 60 |
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</FrameData> |
| 61 |
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<StuntDoubles> |
| 62 |
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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 |
| 63 |
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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 |
| 64 |
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</StuntDoubles> |
| 65 |
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</Snapshot> |
| 66 |
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</OpenMD> |
