The truth is rarely pure and never simple

TIP5P: kcal definition

As even the original publication on the TIP5P model does not include the exact definition of a kcal, the no-SI-unit-used-hell drives you crazy. The correct answer: the TIP5P model uses the thermochemical calorie which is exactly™ 4.184 J. Obviously, this conversion factor can be factored out easily as the total water cluster’s energy can be calculated in kcal, as well.

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