NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching
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 directory contains several tutorials in the form of Jupyter notebooks that provide examples of the optimization code.
These can be accessed online via Binder:
However, these are best run locally as several of the code blocks can take a considerable amount of time to run on Binder.