Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics

Christopher J. Fennell, J. Daniel Gezelter
2006 Journal of Chemical Physics  
We investigate pairwise electrostatic interaction methods and show that there are viable computationally efficient ͑O͑N͒͒ 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 Wolf et al. ͓J. Chem. Phys. 110, 8255 ͑1999͔͒. One of these, the damped shifted force method, shows a remarkable ability to reproduce the energetic and dynamic characteristics exhibited by
more » ... xhibited by simulations employing lattice summation techniques. Comparisons were performed with this and other pairwise methods against the smooth particle-mesh Ewald summation to see how well they reproduce the energetics and dynamics of a variety of molecular simulations.
doi:10.1063/1.2206581 pmid:16821904 fatcat:242xcvt2dndafoetomzfed45w4