Variational collision integrator for polymer chains

The numerical simulation of many-particle systems (e.g. in molecular dynamics) often involves constraints of various forms. We present a symplectic integrator for mechanical systems with holonomic (bilateral) and unilateral contact constraints, the latter being in the form of a non-penetration condition. The scheme is based on a discrete variant of Hamilton's principle in which both the discrete trajectory and the unknown collision time are varied (cf. R. Fetecau, J. Marsden, M. Ortiz, M. West, Nonsmooth Lagrangian mechanics and variational collision integrators, SIAM J. Appl. Dyn. Syst. 2 (2003) 381-416]). As a consequence, the collision event enters the discrete equations of motion as an unknown that has to be computed on-the-fly whenever a collision is imminent. The additional bilateral constraints are efficiently dealt with employing a discrete null space reduction (including a projection and a local reparametrisation step) which considerably reduces the number of unknowns and improves the condition number during each time-step as compared to a standard treatment with Lagrange multipliers. We illustrate the numerical scheme with a simple example from polymer dynamics, a linear chain of beads, and test it against other standard numerical schemes for collision problems.

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