1998-10-28
16:15 at LFW B 1

A Novel Geometric Embedding Algorithm for Efficiently Generating

S. Santos

Institut f|r Polymere, ETH Z|rich

A new algorithm for generating appropriate starting polymer structures for molecular simulations (e.g. MD) in dense phase is presented. The embedding algorithm is a heuristic search algorithm based on the new parallel-rotation (ParRot) tec The algorithm permits to tackle the problem of packing chains into large boxes of size up to 50 Angstroms in a couple of days on common workstations. Moreover, our packing algorithm is applicable to general polymer systems. The algorithm requires CPU effort scaling with a power 2.8 in the chain length, and with a power 1.5 in the number of chains.