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<OpenMD version=1> |
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<MetaData> |
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#include "water.md" |
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|
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component{ |
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type = "SSDQ"; |
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nMol = 1; |
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} |
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component{ |
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type = "Na+"; |
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nMol = 1; |
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} |
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|
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ensemble = NVT; |
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forceField = "SSDQ"; |
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cutoffMethod = "shifted_force"; |
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electrostaticScreeningMethod = "undamped"; |
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cutoffRadius = 12.0; |
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// dampingAlpha = 0.1; |
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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: 100000 |
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Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
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Thermostat: 0.0413948 , 4187.83 |
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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 1.192654 0.024173 0.011944 -0.000000e+00 0.000000e+00 -0.000000e+00 6.514170e-01 -6.266110e-01 -3.051170e-01 2.998650e-01 0.000000e+00 0.000000e+00 -0.000000e+00 |
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1 pv 3.837346 -0.024173 -0.011944 0.000000e+00 -0.000000e+00 0.000000e+00 |
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</StuntDoubles> |
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</Snapshot> |
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</OpenMD> |
