R. Trobec et al., THE COMPLEXITY OF PARALLEL SYMPLECTIC MOLECULAR-DYNAMICS ALGORITHMS, Journal of chemical information and computer sciences, 37(6), 1997, pp. 1055-1062
Citations number
35
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Parallelized algorithms for molecular dynamics integration, the explic
it Leap-Frog-Verlet (LFV), the implicit Gauss-Legendre Runge-Kutta (GL
RK), and the new Split Integration Symplectic Method (SISM) are descri
bed and compared. All three methods are evaluated on a system of N lin
ear molecules of the form H-(-C=C-)(r)-H with the number of atoms in t
he chain equal to n = 2r + 2. The parallel algorithms, memory requirem
ents, and the complexity of computations are estimated for all three m
ethods. Run-time results of the implemented simulations are given for
different high-performance computers.