Generic Adaptive Resolution Method for Reverse Mapping of Polymers from Coarse-Grained to Atomistic Descriptions

摘要: In this paper, we propose a new generic approach for reverse mapping from coarse-grained to atomistic scale based on the adaptive resolution scheme (AdResS). AdResS simulation, two spatial domains, modeled at different scales, are brought together in concurrent simulation by defining hybrid region where particles can switch representation one model another. We use as central part of algorithm perspective treating whole box and changing function time during course molecular dynamics simulation. The proposed method depends only single parameter that controls process it is independent force-fields. performed three systems, simple molecules (dodecane), polymer chains (polyethylene) ring (trimethylol melamine) with degree coarse-graining ranging ten heavy a...