Comprehensive Guide to LAMMPS Scripting for Molecular Dynamics
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Molecular dynamics (MD) simulation is one of the most essential in materials science, as it allows researchers to analyze atomic-scale interactions with high precision. The most widely used MD simulation package is LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). This article provides an in-depth explanation of the structure of a typical LAMMPS input script. It usually has four parts. Initialization System definition Simulation settings Run the simulation 1. Initialization The initialization section sets the basic properties of the simulation. Some of the relevant commands are units, atom_style, and boundary. units style The style can be real, lj, metal, si, cgs, nano, electron, or micro. Ex: units real This command sets the unit style for the simulation. It determines how input and output values are represented. It affects quantities like mass, distance, energy, and time. atom_style style Style can be atomic, bond, charge, full, or molecular. Ex: atom_s...