Discontinuous molecular dynamics for semiflexible and rigid bodies.
A general framework for performing event-driven simulations of systems with semiflexible or rigid bodies interacting under impulsive forces is outlined. The method consists of specifying a means of computing the free evolution of constrained motion, evaluating the times at which interactions occur, and determining the consequences of interactions on subsequent motion. Algorithms for computing the times of interaction events and carrying out efficient event-driven simulations are discussed. The semiflexible case and the rigid case differ qualitatively in that the free motion of a rigid body can be computed analytically and need not be integrated numerically.
Hernández de la Peña
Lisandro
L
Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Ontario M5S 3H6, Canada.
van Zon
Ramses
R
Schofield
Jeremy
J
Opps
Sheldon B
SB
D000465:Algorithms; D003198:Computer Simulation; D008958:Models, Molecular