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<OOPSE version=4> |
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<MetaData> |
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#include "water.md" |
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|
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|
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component{ |
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type = "TAP"; |
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nMol = 2; |
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} |
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|
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|
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|
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ensemble = NVT; |
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forceField = "DUFF"; |
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electrostaticSummationMethod = "none"; |
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dielectric = 80.0; |
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cutoffRadius = 9.0; |
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switchingRadius = 7.8; |
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|
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|
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|
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targetTemp = 0.1; |
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targetPressure = 1.0; |
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|
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tauThermostat = 1e4; |
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tauBarostat = 1e4; |
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|
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dt = 1.0; |
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runTime = 1e4; |
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|
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sampleTime = 1e2; |
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statusTime = 10; |
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useInitialTime = "false"; |
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useInitialExtendedSystemState = "false"; |
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</MetaData> |
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<Snapshot> |
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<FrameData> |
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Time: 10000 |
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Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
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Thermostat: 0.0208838 , 207.625 |
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Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
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</FrameData> |
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<StuntDoubles> |
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0 pvqj 1.118261 0.030441 0.007695 0.000000e+00 -0.000000e+00 -0.000000e+00 6.682090e-01 -6.132790e-01 -3.089100e-01 2.862860e-01 -0.000000e+00 -0.000000e+00 0.000000e+00 |
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1 pvqj 3.881739 -0.030441 -0.007695 -0.000000e+00 0.000000e+00 -0.000000e+00 6.207330e-01 3.413810e-01 -6.447840e-01 2.870600e-01 -0.000000e+00 -0.000000e+00 -0.000000e+00 |
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</StuntDoubles> |
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</Snapshot> |
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</OOPSE> |
