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

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)

本文提出一种算法，旨在构建与松弛由类似蠕虫状、有限可扩展、半柔性的多珠链组成的、或可选的溶剂粒子构成的庞大、密集或稀释的均匀多粒子系统。该算法的核心优势在于其高效性，其输出已被证实可作为后续离格计算机模拟的绝佳基础。该应用允许用户选择（i）珠子数量密度或填充分数、温度、链...