This is a WESTPA 2.0 plug-in for SPIB augmented weighted ensemble.
Project description
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.
History
0.1.0 (2023-01-16)
First release on PyPI.
Release history Release notifications | RSS feed
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