Introduction to Molecular Dynamics Simulation

Software Installation

Installation of dependencies

Installation of Gromacs-5.1.4

Preparation of Initial Configuration

Preparation of initial configuration of polymers for MD simulation

Preparation of initial configuration of benzene rings for MD simulation

Preparation of initial configuration of PEO chain

Forcefield parameters and simulations of PEO chains

Preparation of initial configuration of coarse-grained benzene rings for MD simulation

Data Analysis

Van hove function of PEO chains

Van hove function of coarse-grained benzene rings

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