wangdedi1997 / spib_we

This is a package for SPIB augmented weighted ensemble WESTPA plug-ins.

SPIB-WE plug-in

This is a WESTPA 2.0 plug-in for SPIB augmented weighted ensemble.

• Free software: MIT license
• Documentation: https://spib-we.readthedocs.io.

Features

• Employ SPIB to automatically construct low-dimensional CVs to augment weighted ensemble simulations;
• Implement a rectilinear grid binning scheme to automatically determine bin sizes for uniformly binning SPIB-learned CVs;
• Propose a hybrid approach that combines SPIB-learned CVs with expert-based CVs to achieve more reliable sampling.

Credits

This package was created with Cookiecutter and the audreyr/cookiecutter-pypackage project template.