This section contains an overview of utility applications implemented CREST.
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.
thermoCalculations - How to evaluate thermodynamical partition functions with the thermo submodule.
- Calculate SmsRRHO - How to calculating an averaged SmsRRHO for CREST's entropy mode.
- xTB Nanoreactor - How to prepare a xTB nanoreactor calculation with CREST.