Electrostatic interactions are crucial for both the accuracy and performance of atomistic biomolecular simulations. In this chapter we review well-established methods and current developments aiming at efficiency and accuracy. Specifically, we review the classical Ewald summations, particle-particle particle-method particle-method Ewald algorithms, multigrid, fast multipole, and local methods. We also highlight some recent developments targeting more accurate, yet classical, representation of the molecular charge distribution.
CITATION STYLE
Cisneros, G. A., Babin, V., & Sagui, C. (2013). Electrostatics Interactions in Classical Simulations (pp. 243–270). https://doi.org/10.1007/978-1-62703-017-5_10
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