Suite of WESTPA 2.0 advanced tutorials: Supplementary information

This repository provides input/output files for a suite of six advanced tutorials on using major upgrades in the WESTPA 2.0 software package (see preprint, which has been submitted to LiveCoMS: https://github.com/westpa/westpa2_tutorials/blob/main/paper/AdvancedTutorialManuscript.pdf).

3.1 Creating “Binless” Resampling Schemes: Na+/Cl- Association Simulations

3.2 Adaptive Binning and HDF5 Storage of Coordinates: 1-Butanol Membrane Permeation

3.3 Analysis and Restarting with haMSMs: NTL9 Protein Folding

3.4 Custom Analysis Routines and RED-Scheme Rate Constants

3.5 M-WEM Simulations: Alanine Dipeptide

3.6 WESTPA/BNG Plugin: Systems Biology Simulations