Ewald summation based on nonuniform fast Fourier transform

We present a novel O(N log N) approach, that combines the traditional Ewald summation technique with the nonuniform Fast Fourier transform to calculate the electrostatic energies and forces in molecular computer simulations. The method can easily be implemented in existing simulation programs. We report here some results from our implementation, where we utilize widely available libraries, and demonstrate the accuracy, and expected computational complexity of our approach. (c) 2006 Elsevier B.V. All rights reserved.