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WESTPA-WExplore Plugin

A plugin to run the WExplore algorithm in the WESTPA toolkit.

Installation

To install the WExplore module for WESTPA on your machine, clone the git repository:

git clone https://github.com/ADicksonLab/WESTPA-WExplore.git

change to the newly created WESTPA-WExplore directory:

cd WESTPA-WExplore/

and run setup.py:

python setup.py install

If you want to run the RingPotential example, this requires an additional step:

cd examples/RingPotential
python setup.py build_ext --inplace

To run the examples, edit the env.sh files in the corresponding directories (e.g. examples/RingPotential or examples/kcrownether) to include the necessary paths to python, WESTPA, and the WESTPA-WExplore plugin.

Dependencies

WESTPA should already be installed on your system, see this page for installation instructions.

Contributors

This work was done almost entirely by Josh Adelman (@synapticarbors) and Audrey Pratt (@ajoshpratt).