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#include "water.md" |
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< |
nComponents = 2; |
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molecule{ |
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name = "Cl-"; |
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atom[0]{ |
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type = "Cl-"; |
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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 = "Na+"; |
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atom[0]{ |
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type = "Na+"; |
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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 = "SSD_E"; |
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nMol = 500; |
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ensemble = NVT; |
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forceField = "DUFF"; |
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< |
useReactionField = "false"; |
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< |
dielectric = 80.0; |
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electrostaticSummationMethod = "shifted_force"; |
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electrostaticScreeningMethod = "damped"; |
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dampingAlpha = 0.20; |
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cutoffRadius = 10.5; |
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switchingRadius = 8.925; |
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