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<OpenMD version=2> |
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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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|
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< |
initialConfig = "./tip4p_two.in"; |
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> |
minimizer { |
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> |
useMinimizer = true; |
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> |
method = SD; |
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> |
maxIterations = 5000; |
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} |
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|
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– |
minimizer = CG; |
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– |
minimizerMaxIter = 5000; |
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– |
minimizerWriteFrq = 1; |
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– |
minimizerStepSize = 0.0001; |
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– |
|
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|
forceField = "DUFF"; |
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< |
electrostaticSummationMethod = "none"; |
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< |
dielectric = 80.0; |
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> |
cutoffMethod = "shifted_force"; |
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> |
dampingAlpha = 0.185; |
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|
cutoffRadius = 12.0; |
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< |
switchingRadius = 9.0; |
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> |
|
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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: {{ 60, 0, 0 }, { 0, 60, 0 }, { 0, 0, 60 }} |
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Thermostat: 0.136949 , 1115.21 |
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</FrameData> |
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> |
<StuntDoubles> |
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> |
0 pvqj -2.2274 -2.572 -2.8204 0.000000e+00 0.000000e+00 -0.000000e+00 -1.195100e-01 8.567900e-01 2.295800e-01 4.460100e-01 2.200000e-05 -2.700000e-05 7.000000e-06 |
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> |
1 pvqj -2.2274 -2.572 0 -0.000000e+00 -0.000000e+00 0.000000e+00 3.998900e-01 7.681700e-01 -4.435100e-01 -2.308700e-01 -4.500000e-05 -7.000000e-06 -7.000000e-06 |
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> |
</StuntDoubles> |
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</Snapshot> |
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> |
</OpenMD> |
