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https://github.com/adicksonlab/westpa-wexplore

A plugin to run the WExplore algorithm in the WESTPA toolkit

https://github.com/adicksonlab/westpa-wexplore

Science Score: 23.0%

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Repository

A plugin to run the WExplore algorithm in the WESTPA toolkit

Basic Info
  • Host: GitHub
  • Owner: ADicksonLab
  • License: gpl-3.0
  • Language: Python
  • Default Branch: master
  • Size: 29.6 MB
Statistics
  • Stars: 1
  • Watchers: 4
  • Forks: 3
  • Open Issues: 2
  • Releases: 0
Created almost 8 years ago · Last pushed over 6 years ago

https://github.com/ADicksonLab/WESTPA-WExplore/blob/master/ 

# WESTPA-WExplore Plugin
A plugin to run the [WExplore](https://pubs.acs.org/doi/abs/10.1021/jp411479c) algorithm in the [WESTPA](http://chong.chem.pitt.edu/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](https://westpa.github.io/westpa/sphinx_index.html#installation) for installation instructions.

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

Owner

  • Name: ADicksonLab
  • Login: ADicksonLab
  • Kind: organization

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