Multi-scale modeling of polymer systems remains a fundamental challenge in materials sci-ence due to the strongly coupled structures and dynamics across atomic,mesoscopic,and macroscopic scales.Here,we present PyGAMD-...Multi-scale modeling of polymer systems remains a fundamental challenge in materials sci-ence due to the strongly coupled structures and dynamics across atomic,mesoscopic,and macroscopic scales.Here,we present PyGAMD-ChemFAST(Python GPU-accelerated molecular dynamics-chemical-friendly automated simulation toolkit),an integrated modeling and simulation framework that combines a molecular simulation platform with an automated modeling and processing toolkit.The framework supports bidirectional cross-scale modeling,integrating the mapping from all-atom(AA)to coarse-grained(CG)models in coarse-grain-ing and from CG back to AA in fine-graining,while automating the entire workflow from model parameterization through dynamics simulation to property analysis.It accommodates complex polymer topologies and ensures cross-scale force field compatibility.By unifying modeling and simulation in a programmable environment,PyGAMD-ChemFAST enhances computational efficiency and ensures parameter consistency,especially in studying phase sep-aration,glass transition,crystallization,and mechanical behavior.This integrated framework provides an efficient and reliable platform for high-throughput,multi-scale polymer research.展开更多
基金supported by Advanced Materials-Na-tional Science and Technology Major Project(No.2025ZD0618702)the National Natural Science Foundation of China(No.22273031)+1 种基金the National Key R&D Program of China(No.2022YFB3707300)the Program for the Jilin University Science and Tech-nology Innovative Research Team.
文摘Multi-scale modeling of polymer systems remains a fundamental challenge in materials sci-ence due to the strongly coupled structures and dynamics across atomic,mesoscopic,and macroscopic scales.Here,we present PyGAMD-ChemFAST(Python GPU-accelerated molecular dynamics-chemical-friendly automated simulation toolkit),an integrated modeling and simulation framework that combines a molecular simulation platform with an automated modeling and processing toolkit.The framework supports bidirectional cross-scale modeling,integrating the mapping from all-atom(AA)to coarse-grained(CG)models in coarse-grain-ing and from CG back to AA in fine-graining,while automating the entire workflow from model parameterization through dynamics simulation to property analysis.It accommodates complex polymer topologies and ensures cross-scale force field compatibility.By unifying modeling and simulation in a programmable environment,PyGAMD-ChemFAST enhances computational efficiency and ensures parameter consistency,especially in studying phase sep-aration,glass transition,crystallization,and mechanical behavior.This integrated framework provides an efficient and reliable platform for high-throughput,multi-scale polymer research.
