SPIB-WE plug-in

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

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.

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

Name		Name	Last commit message	Last commit date
Latest commit History 3 Commits
.github		.github
docs		docs
examples		examples
spib_we		spib_we
tests		tests
.editorconfig		.editorconfig
.gitignore		.gitignore
.travis.yml		.travis.yml
AUTHORS.rst		AUTHORS.rst
CONTRIBUTING.rst		CONTRIBUTING.rst
HISTORY.rst		HISTORY.rst
LICENSE		LICENSE
MANIFEST.in		MANIFEST.in
Makefile		Makefile
README.rst		README.rst
environment.yml		environment.yml
requirements_dev.txt		requirements_dev.txt
setup.cfg		setup.cfg
setup.py		setup.py
tox.ini		tox.ini