[Materials Square] How to Model a Polymer System for Molecular Dynamics Simulation

The first step for the polymer simulation is the 'Modeling.' The modeling is "Preparing information on which systems to perform simulations." In other words, modeling is 'Creating a small atomic system that can represent the real bulk system.' of course, it is ideal to replicate the actual experimental environment. But in an atomic-scale simulation environment, such attempts run into various limitations. In many atomic-scale simulation codes such as LAMMPS, do the structural modeling under 'periodic boundary condition' in order to simulate an extensive system with a small computational amount. Therefore, the modeled structure in the 'Modeling module' is considered to be infinitely repeated with periodicity in the 'Simulation module' in the MatSQ environment. 👉 Read more: https://www.materialssquare.com/blog/matsq-tip-lammps-polymer-md-modeling-en