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Coulomb interactions are present in a wide variety of all-atom force fields.Spherical truncations of these interactions permit fast simulations but areproblematic due to their incorrect thermodynamics. Herein we demonstrate thatsimple analytical corrections for the thermodynamics of uniform truncatedsystems are possible. In particular results for the SPC/E water model treatedwith spherically-truncated Coulomb interactions suggested by local molecularfield theory [Proc. Nat. Acad. Sci. USA 105, 19136 (2008)] are presented. Weextend results developed by Chandler [J. Chem. Phys. 65, 2925 (1976)] so thatwe may treat the thermodynamics of mixtures of flexible charged and unchargedmolecules simulated with spherical truncations. We show that the energy andpressure of spherically-truncated bulk SPC/E water are easily corrected usingexact second-moment-like conditions on long-ranged structure. Furthermore,applying the pressure correction as an external pressure removes the densityerrors observed by other research groups in NPT simulations ofspherically-truncated bulk species.

Accurate Thermodynamics for Short-Ranged Truncations of Coulomb Interactions in Site-Site Molecular Models