Tutorials for @lammps_md beginners and advanced users. Written by @GravelleSimon. Follow now on Mastodon: https://xitter.cf/t.co/Ntrbe19xZF
Joined September 2021
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On the side note, this is the last communication done here. Future communication will take place here : mstdn.science/@lammpstutoria…
The LAMMPStutorials are now available as an article [🔗 arxiv.org/abs/2503.14020]
Written in collaboration with Jake and Axel (LAMMPS developers), it is a significant improvement over the current online version (which is going to be updated eventually).
#lammps #opensource
ALT LAMMPS snapshots of systems simulated during the tutorials.
The LAMMPS Tutorials organization has a new logo, inspired by the official LAMMPS logo. This update comes as we prepare for an upcoming publication using LAMMPS, and a major update of the LAMMPS tutorial website. Check it out: github.com/lammpstutorials
Interested in coupling LAMMPS (@LAMMPS_MD) with Machine-learned interatomic potential ?
We combined active machine learning and molecular simulations and discovered two novel stable quaternary phases for Cu-Ni-Si-Cr alloys : arxiv.org/abs/2410.17879 -- Collaboration with Ángel Díaz Carral (@ICP_Stuttgart) and Maria Fyta (@RWTH)
ALT In silico design and prediction of metastable quaternary phases in Cu-Ni-Si-Cr alloys
A new tutorial on the REACTER protocol in LAMMPS will soon be available in the LAMMPS tutorials website. For the first time, it is being written in collaboration with the LAMMPS developers. Follow the progress on GitHub: github.com/lammpstutorials/l…
On a side note, for GCMC calculations, GOMC is much faster than LAMMPS. This isn't surprising, as LAMMPS is primarily a Molecular Dynamics code and isn't optimized for Monte Carlo simulations.
Interested in performing grand canonical Monte Carlo (GCMC) simulations to measure adsorption in porous materials? Consider using the highly efficient GOMC parallel code. Check out some inputs I've shared: github.com/simongravelle/GOM…
Did you know that LAMMPS comes with a Graphical User Interface ? It's perfect for beginners. You can download precompiled versions here for Linux, MacOS, and Windows : download.lammps.org/testing/ Feel free to provide your feedback to the LAMMPS dev on matsci.org
The LAMMPS tutorials initiative is now a @GitHub organization ! You can follow it here : github.com/lammpstutorials In the future, the organization plans to welcome more members to ensure better maintenance and continuity. The website is still visible here : lammpstutorials.github.io/
I understand why you feel that way, I think that the main goal of the Matsci forum is for users to report bugs and inconsistencies in the documentations directly to the LAMMPS developers. There are other websites that are better suited to beginners in needs of advises.
Thanks to community support, the LAMMPS tutorials webpage has evolved constantly over the last 3 years with more than 1000 commits. Who knows what it will look like in 3 years? Check out the current version here: lammpstutorials.github.io/, or access all previous versions on GitHub.
ALT Screenshots from LAMMPS tutorials, 3 years ago and today
You can learn how to make similar molecular dynamics simulations of water and PEG polymer following that link : lammpstutorials.github.io/sp…
I love the dance of water molecules in a polymer. See the video here and find the LAMMPS, Python, and VMD scripts shared on Github youtube.com/watch?v=0xW0OFak… #molecules #polymer
ALT Water molecules in a polymer
In LAMMPS vernacular, a 'fix' is a command that performs specific tasks during a simulation, such as imposing constraints, applying forces, or modifying particle properties. More LAMMPS vocabulary are defined there : lammpstutorials.github.io/sp… Feel free to suggest any missing word.
ALT Lennard-Jones fluid made of neutral particles with two different diameters : https://lammpstutorials.github.io/sphinx/build/html/tutorials/level1/lennard-jones-fluid.html
Want to boost your efficiency in molecular simulations ? Consider learning some basics of Bash. Bash makes it easy to launch multiples simulations and interact with input files. A quick example was added to LAMMPS tutorials.
lammpstutorials.github.io/sp…
ALT Binary Lennard-Jones fluid with 1500 particles of type 1, and an increasing number of particles of type 2, from 1 (left) to 729 (right).
The reactive tutorial was updated, with some new exercises: lammpstutorials.github.io/in… #lammps #tutorial #course #beginners #reaxff
ALT Si (red), O (blue) and H (green) atoms.
