lammps
chemispy
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| lammps | chemispy | |
|---|---|---|
| 7 | 4 | |
| 2,032 | 28 | |
| 3.1% | - | |
| 10.0 | 0.0 | |
| 7 days ago | 4 months ago | |
| C++ | Python | |
| GNU General Public License v3.0 only | Mozilla Public License 2.0 |
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lammps
- Lammps – A flexible simulation tool for particle-based materials modeling
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Efficiently spreading 1K + agents
Look into verlet lists or cell lists for your task, which are typically used with a discrete element method such as LAMMPS for what you seem to be describing.
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Where to find a dynamic charge density animation/simulation?
Your choices are an n-body simulation (e.g., LAMMPS) with Coulomb interactions or, if your electrons are sufficiently sparse, a particle-in-cell (e.g., Starfish). Your best bets for visualization are going to be matplotlib or something more user-friendly like Visit or Paraview. Without a neutralizing background, however, your electrons are just going to repel each other, hit the walls, and disappear - there's not going to be much interesting to visualize. What are you actually trying to simulate? With more information maybe you could receive some more targeted advice.
- Lammps Molecular Dynamics Simulator
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👀 Chem.py has started development 🎉 A python library for doing chemistry simulations!! It's open-source too!!!!
Is this just a personal /learning project? I see "chemical simulations" and think quantum-espresso, LAMMPS, NWChem, etc. If this is a personal project, I apologize for my bluntness above.
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If we invert the velocity of all molecules in a closed system, can we reverse its entropy?
Actually, the LAMMPS website has a similar example: Just hover over the "LAMMPS" logo in yellow and blue.
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Active Matter Simulation using LAMMPS
Modify the file to add what you need. In your case, modify the post_force functions in the files, since those will allow you to define the integration steps for the Vicsek model and its variations.
chemispy
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👀 Chem.py has started development 🎉 A python library for doing chemistry simulations!! It's open-source too!!!!
Pip install inctructions in readme: (Click here for readme)[https://github.com/TechPenguineer/chem.py/blob/main/README.md]
- 👀 Chem.py has started development 🎉 A python library for doing chemistry simulations!! It's open-source too!!!! View it here to get the latest updates:
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Chem.py
Click here
What are some alternatives?
espresso - The ESPResSo package
chanim - Animation engine for explanatory chemistry videos
senpai - Molecular dynamics simulation software [Moved to: https://github.com/Chelsea486MHz/senpai]
PubChemPy - Python wrapper for the PubChem PUG REST API.
Blender-FLIP-Fluids - The FLIP Fluids addon is a tool that helps you set up, run, and render high quality liquid fluid effects all within Blender, the free and open source 3D creation suite.
opem - OPEM (Open Source PEM Fuel Cell Simulation Tool)
The-Powder-Toy - Written in C++ and using SDL, The Powder Toy is a desktop version of the classic 'falling sand' physics sandbox, it simulates air pressure and velocity as well as heat.
octadist - A tool for calculating distortion parameters in coordination complexes.
openmm - OpenMM is a toolkit for molecular simulation using high performance GPU code.
PorousMediaLab - PorousMediaLab - toolbox for batch and 1D reactive transport modelling
awesome-python-chemistry - A curated list of Python packages related to chemistry
chemics - A Python package for chemical engineering