Journal of Chemical Physics, Vol.116, No.5, 1834-1838, 2002
An efficient algorithm for metric correction forces in simulations of linear polymers with constrained bond lengths
The dynamical behavior and equilibrium distribution of linear bead-rod and bead-spring polymers differ even in the limit of infinitely stiff springs. Imposing metric pseudopotential forces on the bead-rod chains yields the behavior of bead-spring chains in Langevin and Brownian Dynamics simulations. Here we present a simple, compact, and efficient algorithm for computing the required metric correction forces at minimal computational cost.