https://github.com/mlund/cppm
Charged Patchy Particle Models
https://github.com/mlund/cppm
Last synced: 11 months ago
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Charged Patchy Particle Models
- Host: GitHub
- URL: https://github.com/mlund/cppm
- Owner: mlund
- License: cc0-1.0
- Created: 2016-12-05T17:16:36.000Z (over 9 years ago)
- Default Branch: master
- Last Pushed: 2023-12-14T21:17:10.000Z (over 2 years ago)
- Last Synced: 2023-12-14T22:54:58.268Z (over 2 years ago)
- Language: Jupyter Notebook
- Size: 2.67 MB
- Stars: 0
- Watchers: 3
- Forks: 0
- Open Issues: 0
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Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# Steering Patchy Particles using Multivalent Electrolytes
_Alexei Abrikossov, Björn Stenqvist, Mikael Lund, 2017._
[DOI:10.1039/C7SM00470B](http://dx.doi.org/10.1039/C7SM00470B).
This repository contain a [Jupyter](http://jupyter.org) Notebook for studying charged, patchy particles
in electrolyte solution using Metropolis Monte Carlo simulations. The layout is as follows:
- `montecarlo.ipynb` - Jupyter Notebook for compiling, running, and plotting all simulation data
- `environment.yml` - Environment file for setting up dependencies for Anaconda
- `mc/` - Directory with Monte Carlo data and C++ code
- `md/` - Directory with Notebook for MD simulations using OpenMM (experimental!)
To open this Notebook, install python via [(Mini)conda](https://www.continuum.io/downloads) and make sure all required packages are loaded
by issuing the following terminal commands,
conda env create -f environment.yml
source activate cppm
jupyter-notebook montecarlo.ipynb