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LAMMPS tutorials @lammpstutorials
Joined September 2021
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LAMMPS tutorials@lammpstutorials
24 Jun 2024
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/
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The LAMMPStutorials are now available as an article [šŸ”— 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
LAMMPS snapshots of systems simulated during the tutorials.

ALT LAMMPS snapshots of systems simulated during the tutorials.

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On the side note, this is the last communication done here. Future communication will take place here : mstdn.science/@lammpstutoriaā€¦
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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
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Interested in coupling LAMMPS (@LAMMPS_MD) with Machine-learned interatomic potential ?
Simon Gravelle@GravelleSimon
26 Oct 2024
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 Ɓngel Dƭaz Carral (@ICP_Stuttgart) and Maria Fyta (@RWTH)
In silico design and prediction of metastable quaternary phases in Cu-Ni-Si-Cr alloys

ALT In silico design and prediction of metastable quaternary phases in Cu-Ni-Si-Cr alloys

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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/lā€¦
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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.
Simon Gravelle@GravelleSimon
1 Aug 2024
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/GOMā€¦
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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
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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.
Screenshots from LAMMPS tutorials, 3 years ago and today

ALT Screenshots from LAMMPS tutorials, 3 years ago and today

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You can learn how to make similar molecular dynamics simulations of water and PEG polymer following that link : lammpstutorials.github.io/spā€¦

Simon Gravelle@GravelleSimon
18 May 2024
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=0xW0OFakā€¦ #molecules #polymer
Water molecules in a polymer

ALT Water molecules in a polymer

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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/spā€¦ Feel free to suggest any missing word.
Lennard-Jones fluid made of neutral particles with two different diameters : https://lammpstutorials.github.io/sphinx/build/html/tutorials/level1/lennard-jones-fluid.html

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

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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/spā€¦
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).

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).

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The reactive tutorial was updated, with some new exercises: lammpstutorials.github.io/inā€¦ #lammps #tutorial #course #beginners #reaxff
Si (red), O (blue) and H (green) atoms.

ALT Si (red), O (blue) and H (green) atoms.

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As always, if you have feedback, I am all ears.
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One year of traffic on lammpstutorials.github.io Any guesses on which country tops the visitor list? #WebsiteAnalytics #GuessTheCountry @lammps_md
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It was the US (4.7k clicks), followed by China (3.8k), India (1.8k), and Japan (1.2k)
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Improving LAMMPS tutorials: the VMD tutorial has been upgraded, and a new @mdanalysis tutorial was added. I hope that this will make your learning experience better! #Simulation #Science #LAMMPS #opensource Follow the progresses here or on @Github : lammpstutorials.github.io
A simulated system rendered using Visual Molecular Dynamics (VMD)

ALT A simulated system rendered using Visual Molecular Dynamics (VMD)

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An improved tutorial and some new exercises with solutions for people performing out-of-equilibrium simulations of fluids, see the "Nanosheared electrolyte" page: lammpstutorials.github.io/ #lammps #tutorial #moleculardynamics @GravelleSimon @openscience #opensource @github
Left: electrolyte confined in a nanopore. Right: Velocity profile of both water and salt under shearing.

ALT Left: electrolyte confined in a nanopore. Right: Velocity profile of both water and salt under shearing.

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LAMMPS tutorials inputs and files are now more recognizable thanks to ascii-image-converter (github.com/TheZoraiz/ascii-iā€¦). Completely useless, but I love it.
Generated using ascii-image-converter ./logo.png -b --threshold 35 -W 80

ALT Generated using ascii-image-converter ./logo.png -b --threshold 35 -W 80
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New look and new exercises for the LAMMPS beginners tutorials : lammpstutorials.github.io/spā€¦ All scripts and solutions to the exercises are now openly available on Github: github.com/lammpstutorials/lā€¦ #simulation #moleculardynamics #lammps #tutorial #opensource #course
Particles of different types mixing

ALT Particles of different types mixing

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