A smooth particle mesh Ewald method

A smooth particle mesh Ewald method,Ulrich Essmann,Lalith Perera,Max L. Berkowitz,Tom Darden,Hsing Lee,Lee G. Pedersen

A smooth particle mesh Ewald method   (Citations: 1287)
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potentials of the form 1/ r p with p>1. Furthermore, efficient calculation of the virial tensor follows. Use of B-splines in place of Lagrange interpolation leads to analytic gradients as well as a significant improvement in the accuracy. We demonstrate that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N). For biomolecular systems with many thousands of atoms this method permits the use of Ewald summation at a computational cost comparable to that of a simple truncation method of 10 Å or less. © 1995 American Institute of Physics.
Published in 2003.
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