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<OOPSE version=4> |
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<MetaData> |
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#include "water.md" |
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#include "metals.md" |
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|
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component{ |
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type = "SSD_E"; |
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nMol = 1; |
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} |
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component{ |
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type = "Au"; |
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nMol = 1; |
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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 = 0.1; |
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|
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ensemble = NVT; |
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targetTemp = 10.0; |
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tauThermostat = 1000.0; |
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//tempSet = "true"; |
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//thermalTime = 100.0; |
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forceField = "MnM"; |
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//electrostaticSummationMethod = "shifted_Force"; |
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//dielectric = 80.0; |
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cutoffRadius = 25.0; |
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switchingRadius = 20.0; |
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dt = 1; |
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runTime = 1e4; |
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sampleTime = 10; |
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statusTime = 10; |
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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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Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
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</FrameData> |
| 43 |
<StuntDoubles> |
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0 pvqj -2.821584235 -3.45911795 -2.048658245 -1.493914e-03 -9.573049e-04 9.328191e-04 7.128266e-02 -4.725419e-01 8.552692e-01 2.003438e-01 1.633433e-03 -7.549648e-03 5.201663e-04 |
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1 pv -5.173054631 -4.490862284 2.929414839 1.366366e-04 8.755717e-05 -8.531764e-05 |
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</StuntDoubles> |
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</Snapshot> |
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</OOPSE> |
