Electrostatic Energy Calculations for Molecular Dynamics

Michael J. Love; Henri J. F. Jansen

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arXiv · mtrl-th/9503009

Electrostatic Energy Calculations for Molecular Dynamics

Michael J. Love·Henri J. F. Jansen

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Abstract

The evaluation of Coulomb forces is a difficult task. The summations that are involved converge only conditionally and care has to be taken in selecting the appropriate procedure to define the limits. The Ewald method is a standard method for obtaining Coulomb forces, but this method is rather slow, since it depends on the square of the number of atoms in a unit cell. In this paper we have adapted the plane-wise summation method for the evaluation of Coulomb forces. The use of this method allows for larger computational cells in molecular dynamics calculations.

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Michael J. Love, Henri J. F. Jansen. 1995-03-29. Electrostatic Energy Calculations for Molecular Dynamics. https://arxiv.org/abs/mtrl-th/9503009

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