A symplectic integration method for elastic filaments

作者：Ladd Anthony J C^*; Misra Gaurav

来源：Journal of Chemical Physics, 2009, 130(12): 124909.

DOI：10.1063/1.3077863

• biomechanics
• computational complexity
• finite difference methods
• finite element analysis
• integration
• molecular biophysics
• molecular dynamics method
• partial differential equations

A new method is proposed for integrating the equations of motion of an elastic filament. In the standard finite-difference and finite-element formulations the continuum equations of motion are discretized in space and time, but it is then difficult to ensure that the Hamiltonian structure of the exact equations is preserved. Here we discretize the Hamiltonian itself, expressed as a line integral over the contour of the filament. This discrete representation of the continuum filament can then be integrated by one of the explicit symplectic integrators frequently used in molecular dynamics. The model systematically approximates the continuum partial differential equations, but has the same level of computational complexity as molecular dynamics and is constraint-free. Numerical tests show that the algorithm is much more stable than a finite-difference formulation and can be used for high aspect ratio filaments, such as actin.

• 出版日期2009-3-28