Hartmann, C. and Schütte, Ch. and Kalibaeva, G. and Di Pierro, M. and Ciccotti, G.
(2009)
*Fast Simulation of Polymer Chains.*
J. Chem. Phys., 130
.
p. 144101.

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Official URL: http://dx.doi.org/10.1063/1.3110603

## Abstract

We propose an algorithm for the fast and efficient simulation of polymers represented by chains of hard spheres. The particles are linked by holonomic bond constraints. While the motion of the polymers is free (i.e., no collisions occur) the equations of motion can be easily integrated using a collocation-based partitioned Gauss–Runge–Kutta method. The method is reversible, symplectic, and preserves energy. Moreover the numerical scheme allows the integration using much longer time steps than any explicit integrator such as the popular Verlet method. If polymers collide the point of impact can be determined to arbitrary precision by simple nested intervals. Once the collision point is known the impulsive contribution can be computed analytically. We illustrate our approach by means of a suitable numerical example.

Item Type: | Article |
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Subjects: | Mathematical and Computer Sciences > Mathematics |

Divisions: | Department of Mathematics and Computer Science > Institute of Mathematics Department of Mathematics and Computer Science > Institute of Mathematics > Cellular Mechanics Group Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group |

ID Code: | 18 |

Deposited By: | Admin Administrator |

Deposited On: | 03 Jan 2009 20:20 |

Last Modified: | 03 Mar 2017 14:39 |

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