Sorting

Sorting, comparing and filtering structure ensembles.

The following pages document the standalone tools that work on existing ensembles: the CREGEN sorting routine and the RMSD-based structure comparison.

Table of contents

• Ensemble Sorting - A guide to sorting ensembles.
• Calculating RMSDs - How to calculate a Cartesian RMSD with CREST.
• Permutation-invariant RMSD (iRMSD) - Comparing structures independently of atom order and molecular symmetry.