Efficient hybrid algorithm for the dynamic creation of wormlike chains in solutions, brushes, melts and glasses

Published: 01-01-1999| Version 1 | DOI: 10.17632/54f2stvtgy.1
Martin Kröger


Abstract We present an algorithm for the creation and relaxation of large, dense or diluted homogeneous many particle systems made of wormlike, finite extendable, semiflexible multibead chains and — optionally — solvent particles, which repulse each other. The key feature is its efficiency, its output has been proven to serve as an excellent basis for any subsequent off-lattice computer simulation. The application allows us to choose (i) the bead number density or packing fraction, temperature, chain ... Title of program: GenPol Catalogue Id: ADJU_v1_0 Nature of problem The problem is to place and relax flexible, semiflexible or stiff, tethered or free model polymer chains within a finite volume with periodic boundaries such that the configurational statistics is obtained from a microscopic potential which determines the local and - affected by concentration and excluded volume - global conformational features of the system in a 'physical' way. The resulting configuration obeys a minimum distance criterion. Versions of this program held in the CPC repository in Mendeley Data ADJU_v1_0; GenPol; 10.1016/S0010-4655(98)00160-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)