R. Trobec et D. Janezic, COMPARISON OF PARALLEL VERLET AND IMPLICIT RUNGE-KUTTA METHODS FOR MOLECULAR-DYNAMICS INTEGRATION, Journal of chemical information and computer sciences, 35(1), 1995, pp. 100-105
Citations number
14
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Parallel implementation issues of the explicit Verlet-type (VT) and th
e implicit Runge-Kutta (RK) methods for molecular dynamics integration
(MD) on parallel distributed memory processors with the ring topology
are described and compared. Both methods are applied to a system of N
particles interacting through the Lennard-Jones potential. The RK met
hod is carried out for the two-stage fourth-order Gauss-Legendre schem
e. The parallel algorithm, memory requirements, and the complexity est
imation were performed for both methods and compared. Time results wer
e measured on different computers for comparison.