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< |
<OOPSE version=4> |
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<OpenMD version=2> |
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<MetaData> |
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#include "water.md" |
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nMol = 2; |
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} |
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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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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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< |
</OOPSE> |
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> |
</OpenMD> |
