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Jaewoon Jung, Takaharu Mori and Yuji Sugita Efficient lookup table using a linear function of inverse distance squared Journal of Computational Chemistry 34

Version of Record online: 12 AUG 2013 | DOI: 10.1002/jcc.23404

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A new lookup table for short-range interaction in the particle-mesh Ewald (PME) method is developed by defining energy and gradient as a linear function of inverse distance squared. In this lookup table approach, densities of table points are inversely proportional to squared pair distances, enabling the accurate evaluation of energy and gradient at small pair distances. The new lookup table scheme allows fast pairwise non-bonded calculations due to efficient usage of cache memory.

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