Fix typo in ndof attribute #332
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In `WaterBox` and `WaterCluster`, the `ndof` attribute was computed incorrectly when `constrained=True` -- only 3 d.o.f. were subtracted from the system, regardless of the number of waters in the system. Fix: subtract 3 d.o.f. per water.
jchodera
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Mar 7, 2018
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jchodera
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Thanks! Can you merge, @maxentile?
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Actually, I can merge! |
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In
WaterBoxandWaterCluster, thendofattribute was computed incorrectly whenconstrained=True-- only 3 d.o.f. were subtracted from the system, regardless of the number of waters in the system.Fix: subtract 3 d.o.f. per water.