XPB: an Extendable\nPolymer Builder for High-Throughput\nand High-Quality Generation of Complex Polymer Structures

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