Author/Editor		Trobec, Roman; Merzel, Franci; Janežič, Dušanka
Title		The complexity of parallel symplectic molecular dynamics algorithms
Type		članek
Source		J Chem Inf Comput Sci
Vol. and No.		Letnik 37
Publication year		1997
Volume		str. 1055-62
Language		eng
Abstract		Parallelized algorithms for molecular dynamics integration, the explicit Leap-Frog-Verlet (LFV), the implicit Gauss-Legendre Runge-Kutta (GLRK), and the new Split Integration Symplectic Method (SISM) are described and compared. All three methods are evaluated on a system of N linear molecules of the form H-(-C=C-),-H with the number of atoms in the chain equal to n = 2r + 2. The parallel algorithms, memory requirements, and the complexity of computations are estimated for all three methods. Run-time results of the implemented simulations are given for different high-performance computers.
Descriptors		MOLECULAR CONFORMATION KINETICS COMPUTER SIMULATION MODELS, MOLECULAR