Utility Tools

This section contains an overview of utility applications.

Table of contents

• Ensemble Optimization - An example on how te (re-)optimize ensembles with CREST.
• Calculating RMSDs - How to calculate a Cartesian RMSD with CREST.
• Topology Check - Checking the molecular topology with CREST.
• thermo Calculations - How to evaluate thermodynamical partition functions with the thermo submodule.
• Calculate S_msRRHO - How to calculating an averaged S_msRRHO for CREST's entropy mode.
• xTB Nanoreactor - How to prepare a xTB nanoreactor calculation with CREST.