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crest website  

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.

Environment Modules

Run module spider crest to find out what environment modules are available for this application.

System Variables

  • HPC_CREST_DIR - installation directory