A new formulation for fast calculation of far field force in molecular dynamics simulations
Authors: Nguyen, Hai Chau Keywords: formulation;fast calculation;far field force;molecular dynamics simulations Issue Date: 2007 Publisher: H. : ĐHQGHN Series/Report no.: Vol. 23;No. 1 (2007) 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 aspecial-purpose computer at the same price. However FMM cannot be implemented directtly on GRAPE. We have succeeded to implement FMM on GRAPE adn 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. Description: p. 122-130 URI: http://repository.vnu.edu.vn/handle/VNU_123/57473 ISSN: 2588-1124 Appears in Coll...