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<OOPSE version=4> |
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<MetaData> |
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#include "water.md" |
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|
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|
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component{ |
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type = "Cl-"; |
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nMol = 1; |
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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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|
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|
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|
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ensemble = NVT; |
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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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|
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|
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|
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targetTemp = 0.001; |
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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 = 1e3; |
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|
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sampleTime = 10; |
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statusTime = 1; |
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useInitialTime = "false"; |
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useInitialExtendedSystemState = "false"; |
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|
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//tempSet = "true"; |
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//thermalTime = 100; |
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</MetaData> |
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<Snapshot> |
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<FrameData> |
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Time: 1000 |
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Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
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Thermostat: 0.0385672 , 36.2096 |
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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 pv 4.596242 0.717716 -0.489407 0.000000e+00 0.000000e+00 -0.000000e+00 |
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1 pvqj 1.81745 -1.440934 0.945913 -0.000000e+00 -0.000000e+00 0.000000e+00 2.831510e-01 -6.511590e-01 -5.879580e-01 -3.874570e-01 -0.000000e+00 -0.000000e+00 0.000000e+00 |
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</StuntDoubles> |
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</Snapshot> |
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</OOPSE> |
