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

2019-12-06T07:44:31Z (GMT) by 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)