Examples

We make several examples available to YANK through a standalone repository that may be helpful in constructing new applications. Each example is broken down into the different types of calculations that YANK can do. The examples are also ordered to help users learn the options and nuances of YANK simulations. If you are new to YANK, recommend going through the examples in order.

Installing the Examples

Since YANK 0.12.0, the examples exist in their own repository. You can get them from the link above, or through the omnia conda channel by

conda install -c conda-forge -c omnia yank-examples

The -c conda-forge -c omnia is optional if you have already the conda-forge and omnia channel added to your conda channels

Install Location

The examples are installed in the following path:

{PYTHON SOURCE DIR}/share/yank/examples

Where {PYTHON SOURCE DIR} is where your python install is located. E.g. for anaaconda/miniconda, it would be in those program’s install location, then ./share/yank/examples.

Uninstalling this program will also remove the files.