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<OOPSE version=4> |
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<MetaData> |
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#include "water.md" |
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< |
nComponents = 1; |
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> |
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component{ |
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type = "TIP4P"; |
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nMol = 2; |
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} |
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– |
initialConfig = "./two.in"; |
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ensemble = NVT; |
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< |
forceField = "WATER"; |
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< |
useReactionField = "false"; |
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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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> |
switchingRadius = 7.7; |
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|
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– |
density = 0.0334; |
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|
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targetTemp = 0.001; |
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targetPressure = 1.0; |
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tauBarostat = 1e4; |
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dt = 1.0; |
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< |
runTime = 1e5; |
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> |
runTime = 1e4; |
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|
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< |
sampleTime = 3e4; |
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> |
sampleTime = 1e2; |
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statusTime = 1; |
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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: 99991 |
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Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
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Thermostat: -0.00400019 , 11.42 |
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</FrameData> |
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<StuntDoubles> |
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0 pvqj 1.139005 0.02947 0.017771 8.100000e-05 -2.510000e-04 2.200000e-05 6.728890e-01 -5.173170e-01 -5.134360e-01 1.264420e-01 1.472000e-03 3.632000e-03 -9.030000e-04 |
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1 pvqj 3.860995 -0.02947 -0.017771 -8.100000e-05 2.510000e-04 -2.200000e-05 7.059430e-01 1.780690e-01 -5.268640e-01 4.385770e-01 -1.064400e-02 2.690000e-03 1.290000e-04 |
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</StuntDoubles> |
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</Snapshot> |
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</OOPSE> |
