fabulous-paths

Tools to integrate OpenPathSampling and FABULOUS.

fabulous-paths is a set of tools that bridge between OpenPathSampling, especially the OpenPathSampling CLI, and the analysis tools provided by FABULOUS.

To learn more about FABULOUS, read the original paper here:

• F. Hooft, A. Pérez de Alba Ortíz, B. Ensing. "Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural Networks." J. Chem. Theory Comput. 17, 2294 (2021).

Installation

fabulous-paths can be installed ... (eventually this will give pip and conda instructions). Installing fabulous-paths will automatically also install OpenPathSampling, the OpenPathSampling CLI, and FABULOUS, if you do not already have these installed.

Citing

When using fabulous-paths, please cite the following papers (for various functionality included):

• FABULOUS: https://doi.org/10.1021/acs.jctc.0c00981
• OpenPathSampling: https://doi.org/10.1021/acs.jctc.8b00626

Support and Development

fabulous-paths is an open source project, released under the GNU LGPL, version 3.0 or (at your option) any later version. Development takes place in public at http://github.com/openpathsampling/paths-fabulous.

As this package is mostly a thin adapter, problems are more likely to arise through either OpenPathSampling or FABULOUS. Please first contact those packages through their help forums:

• Getting help with OpenPathSampling
• Getting help with FABULOUS