UNDER CONSTRUCTION - WORK IN PROGRESS

Suite of WESTPA 2.0 tutorials: Supplementary information

This collection of files is a companion to the Suite of WESTPA 2.0 tutorials manuscript soon to be submitted to LiveCoMS. Each tutorial directory contains all files necessary for completing that tutorial. Programs such as WESTPA, AMBER, Python etc. will need to be installed by the user and are not provided herein. The following is a list of the six tutorials in the manuscript.

If you are interested in WESTPA 2.0, see our WESTPA Developer's Guide.

Advanced Tutorials

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