Direct-Space Corrections Enable Fast and Accurate Lorentz-Berthelot Combination Rule Lennard-Jones Lattice Summation.

@article{Wennberg2015DirectSpaceCE,
  title={Direct-Space Corrections Enable Fast and Accurate Lorentz-Berthelot Combination Rule Lennard-Jones Lattice Summation.},
  author={Christian L Wennberg and Teemu J Murtola and Szil{\'a}rd P{\'a}ll and Mark James Abraham and Berk Hess and Erik Lindahl},
  journal={Journal of chemical theory and computation},
  year={2015},
  volume={11 12},
  pages={5737-46}
}
Long-range lattice summation techniques such as the particle-mesh Ewald (PME) algorithm for electrostatics have been revolutionary to the precision and accuracy of molecular simulations in general. Despite the performance penalty associated with lattice summation electrostatics, few biomolecular simulations today are performed without it. There are increasingly strong arguments for moving in the same direction for Lennard-Jones (LJ) interactions, and by using geometric approximations of the… CONTINUE READING
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Computer simulation using particles; McGraw-Hill

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