A new formulation for fast calculation of far field force in molecular dynamics simulations

Abstract

We have developed a new formulation for fast calculation of far-field force of fast multipole method (FMM)in molecular dynamics simulations. FMM is a linear algorithm to calculate force for molecular dynamics simulations. GRAPE is a special-purpose computer dedicated to Coulombic force calculation. It runs 100-1000 times faster than normal computer at the same price. However FMM cannot be implemented directly on GRAPE. We have succeeded to implement FMM on GRAPE and developed a new formulation for far-field force calculation. Numerical tests show that the performance of FMM using our new formulation on GRAPE is approximately 2-5 times faster than that of FMM using conventional far field formulation.