Welcome to the documentation site of CRESTCREST is an abbreviation for Conformer-Rotamer Ensemble Sampling Tool. .
CREST was developed as a utility and driver program for the semiempirical quantum chemistry package
xtb. The programs name originated as an abbreviation for Conformer–Rotamer Ensemble Sampling Tool as it was developed as a program for conformational sampling at the extended tight-binding level GFN-xTB. Since then several functionalities have been added to the code. In its current state, the program provides a variety of sampling procedures, for example for improved thermochemistry, or solvation. Generally, CREST functions as an IO-based scheduler for the
xtb program and as tool for analyzing structure ensembles.
This documentation aims to provide a practical installation guide and a series of example applications. Quick links to different sections of the documentation can be found below.
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