Suite of WESTPA tutorials: Supplementary information

This collection of files is a companion to the Suite of WESTPA tutorials. 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 all tutorials with their classification.

Beginner tutorial

Na+/Cl- molecular association

Intermediate tutorial

P53 peptide conformational sampling

Advanced tutorials

Chignolin protein folding

WExplore K+ 18-crown-6-ether association

Analysis tutorials

Calculating progress coordinates using MDAnalysis/MDTraj

The w_ipa suite of analysis tools

Dataset visualization and movie-making