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Jul 9, 2024 · Fine-graining without coarse-graining: An easy and fast way to equilibrate dense polymer melts. Carbone, Paola; Ali Karimi-Varzaneh, Hossein; Muller-Plathe ...
Nov 27, 2023 · We propose a machine-learning approach to construct effective coarse-grained many-body interaction potentials.
Missing: easy | Show results with:easy
Aug 10, 2024 · We designed a coarse-grained model based on the recently developed implicit side-chain (ISC) framework to describe the conformation of bottlebrush polymers in ...
Jul 3, 2024 · This review overviews common biopolymer modelling approaches ranging from chemically specific to highly coarse-grained techniques, along with their application ...
4 days ago · In Sec. II A, we provide an overview of our coarse-grained polymer model, simulation methods to obtain polymer melts and corresponding single chains, and tools ...
Missing: graining easy
Sep 19, 2024 · OpenMSCG is a high- performance and comprehensive toolset that can be used to derive CG models from large-scale fine-grained simulation data in file formats ...
Jul 15, 2024 · A technique to prepare well-equilibrated polymer melts is presented. The method, named fine-graining, consists of two steps: the generation of continuum random ...
Mar 25, 2024 · We introduce a versatile deep learning approach for backmapping multicomponent CG macromolecules with chiral centers, trained to learn structural correlations.
Jan 15, 2024 · Severe plastic deformation (SPD) is one of the most effective methods to produce such materials with unique microstructure-property relationships.
Feb 14, 2024 · We introduce PySAGES, a Python implementation of the Software Suite for Advanced General Ensemble Simulations (SSAGES) that provides full GPU support.