Coarse-Graining Parameterization and Multiscale Simulation of Hierarchical Systems. Part I: Theory and Model Formulation

Dependent Approach .......................................................................... 16 2.1.3 Alternative Coarse-Graining Advantages: Pragmatic System

Simpli”cation ...................................................................................... 17 2.1.4 When to Coarse-Grain: Appropriate Systems and

Considerations .................................................................................... 19 2.2 Examples of Coarse-Graining Methods ......................................................... 19

2.2.1 Elastic Network Models ...................................................................... 21 2.2.2 Two Potential Freely Jointed Chain Polymer Models ........................22 2.2.3 Generalization of Interactions: The MARTINI Force Field .............23 2.2.4 Universal Framework, Diverse Applications .....................................26