Department of Chemistry and Biochemistry
University of Notre Dame
Notre Dame, Indiana 46556

We investigate pairwise electrostatic interaction methods and show that there are viable and computationally efficient (O(N)) alternatives to the Ewald summation for typical modern molecular simulations. These methods are extended from the damped and cutoff-neutralized Coulombic sum originally proposed by [D. Wolf, P. Keblinski, S. R. Phillpot, and J. Eggebrecht, J. Chem. Phys. 110, 8255 (1999)] One of these, the damped shifted force method, shows a remarkable ability to reproduce the energetic and dynamic characteristics exhibited by simulations employing lattice summation techniques. Comparisons were performed with this and other pairwise methods against the smooth particle mesh Ewald (SPME) summation to see how well they reproduce the energetics and dynamics of a variety of molecular simulations.