A smooth-particle mesh Ewald method for DL_POLY molecular dynamics simulation package on the Fujitsu VPP700

An N . log(N) smooth-particle mesh Ewald method has been incorporated into the DL_POLY molecular dynamics simulation package. The performance of the n ew code has been tested on a Fujitsu VPP700 for several DL_POLY-specific be nchmark systems. The new method is highly vectorizable, and makes use of th e extremely efficient Fast Fourier Transforms on the Fujitsu vector machine . In calculations of the coulombic forces in periodic systems requiring lar ge reciprocal space vectors, the new code was found to be considerably fast er than the conventional Ewald method. (C) 2000 John Wiley & Sons, Inc.