Dinamica molecular

Introduction to Molecular Dynamics Simulations


This online webinar shared an introduction to Molecular Dynamics (MD) simulations as well as explored some of the basic features and capabilities of LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator), a classical MD code. MD simulation programs are often used in the study of materials and can help researchers gain insight about properties on an atomic or molecular level, be used to predict or verify experiments, or can provide a numerical solution when analytical ones are not possible. LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. Topics covered in this talk include: – Key MD simulation concepts & definitions – A walk-through of how an MD program works – Examples of MD simulations, demonstrating what properties can be determined – An overview of LAMMPS and how it works (i.e. how to compile, how to run, how to prepare input files and output files, etc.) To view the slides from this session, visit: https://www.westgrid.ca/events/introd… For more information on other training sessions, visit: https://www.westgrid.ca/events

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