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
Related Articles
MD 2AA2 with AS4 (aldosterone) equilibration
Posted on Author SCOTTxRT
Paso de equilibration logrado. próximamente paso de producción. Para luego generar SMD (steered molecular dynamics)
TEST CCgenFF with Bencene molecule parte II con CHARMM-GUI
Posted on Author SCOTTxRT
Se utilizó http://www.charmm-gui.org/?doc=input/pdbreader donde se agrego una molécula de benceno, con sus hidrogenos en formato PDB leyo la informacion del […]
RMSF analysis of trajectory (DCD file) using VMD
Posted on Author SCOTTxRT