XPB: an Extendable Polymer Builder for High-Throughput and High-Quality Generation of Complex Polymer Structures.

Abstract

The efficient generation of complex initial structures for polymers remains a critical challenge in the field of molecular simulation. This necessitates the development of high-quality and highly efficient modeling algorithms. Inspired by fundamental polymerization reactions, we propose a general algorithm for an efficient de novo polymer model building, resulting in the development of the eXtendable Polymer Builder (XPB) package. We show that XPB is well-suited for constructing a wide range of polymer models, including linear, dendritic, and cross-linked structures. It offers a precise control over polymer morphology through adjustable, physically meaningful parameters such as residue types, connection preferences, and cross-linking distances. As a showcase, XPB can construct well-defined dendrimers up to the 10th generation and hyperbranched polymers with tens of thousands of residues within mere minutes, while effectively minimizing structural overlaps. This versatility facilitates the construction of more complex polymer architectures than before, providing a general and robust framework for the high-throughput and high-quality generation of diverse polymer structures.