A repository for reproducing the Water Soluble Polymer (WaSP) molecular dynamics simulations implemented with the OpenFf-based parameterization approaches described in our recent paper(https://chemrxiv.org/engage/chemrxiv/article-details/652f6614bda59ceb9acf6393)
First create a local clone of this repository and, within it, a clone of the in-house toolkit this repo depends on: the toolkit, first download and install . Then, run:
git clone https://github.com/shirtsgroup/WaSP_simulations
cd WaSP_simulations
git clone https://github.com/shirtsgroup/polymeristNext, recreate the conda environment (after installing the Anaconda Distribution) from the packaged requirements:
conda env create -n polymer_env -f reqs.yml
conda activate polymer_env