Open AccessNon‐iterative and exact method for constraining particles in a linear geometry
Author(s) -
TapiaMcClung Horacio,
GrønbechJensen Niels
Publication year - 2005
Publication title -
journal of polymer science part b: polymer physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.65
H-Index - 145
eISSN - 1099-0488
pISSN - 0887-6266
DOI - 10.1002/polb.20383
Subject(s) - verlet integration , lagrange multiplier , iterative method , numerical analysis , exact solutions in general relativity , linear system , mathematics , geometry , mathematical analysis , molecular dynamics , algorithm , physics , mathematical optimization , quantum mechanics
Abstract We present a practical numerical method for evaluating the Lagrange multipliers necessary for maintaining a constrained linear geometry of particles in dynamical simulations. The method involves no iterations and is limited in accuracy only by the numerical methods for solving small systems of linear equations. As a result of the non‐iterative and exact (within numerical accuracy) nature of the procedure, there is no drift in the constrained geometry, and the method is therefore readily applied to molecular dynamics simulations of, for example, rigid linear molecules or materials of non‐spherical grains. We illustrate the approach through implementation in the commonly used second‐order velocity‐explicit Verlet method. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 43: 911‐916, 2005