Integral equation theory for correcting truncation errors in molecular simulations

Various strategies for correcting structural and energetic artefacts of molecular simulations with truncated potentials based on integral equation theory are described and applied to liquid water. The performance of the methods is examined for a range of cutoff distances and different shifted-force potentials. With the recently enhanced damped Coulomb potential (D. Zahn, B. Schilling, S.M. Kast, J. Phys. Chem. B, 106 (2002) 10725), parameterised and corrected by integral equation theory, radial distribution functions and excess internal energy very close to the Ewald simulation limit are obtained from a simulation with a cutoff distance of only 6 إ.