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NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching
Jupyter Notebook Python C++
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nanoparticle_optimization
tutorials
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README.md

NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching

Installation

NanoOpt is centered around the mBuild package which is easiest to install using the Anaconda package manager. The recommended installation instructions are as follows:

Install mBuild using conda:

conda install -c omnia -c mosdef mbuild

NanoOpt can then be cloned and installed via:

git clone https://github.com/summeraz/nanoparticle_optimization
cd nanoparticle_optimization
pip install .

Tutorials

The tutorials directory contains several tutorials in the form of Jupyter notebooks that provide examples of the optimization code. These can be accessed online via Binder: Binder However, these are best run locally as several of the code blocks can take a considerable amount of time to run on Binder.

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