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gezelter |
1787 |
<OpenMD version=2> |
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<MetaData> |
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molecule{ |
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name = "P+"; |
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atom[0]{ |
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type = "P+"; |
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position(0.0, 0.0, 0.0); |
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} |
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} |
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molecule{ |
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name = "N-"; |
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atom[0]{ |
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type = "N-"; |
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position(0.0, 0.0, 0.0); |
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} |
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} |
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component{ |
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type = "N-"; |
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nMol = 1; |
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} |
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component{ |
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type = "P+"; |
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nMol = 1; |
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} |
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ensemble = NVE; |
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forceField = "Multipole"; |
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cutoffMethod = "shifted_force"; |
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electrostaticScreeningMethod = "damped"; |
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dielectric = 80.0; |
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cutoffRadius = 9.0; |
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dt = 1.0; |
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runTime = 1.0; |
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sampleTime = 1.0; |
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statusTime = 1.0; |
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outputForceVector = true; |
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outputParticlePotential = true; |
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outputElectricField = true; |
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outputFluctuatingCharges = true; |
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</MetaData> |
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<Snapshot> |
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<FrameData> |
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Time: 0 |
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Hmat: {{ 100.0, 0, 0 }, { 0, 100.0, 0 }, { 0, 0, 100.0 }} |
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Thermostat: 0 , 0 |
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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 0 0 0 0 0 0 |
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1 pv 0 0 4 0 0 0 |
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</StuntDoubles> |
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</Snapshot> |
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</OpenMD> |
