CREST

Description

CREST is an utility/driver program for the xtb program. Originally it was designed
as conformer sampling program, hence the abbreviation Conformer–Rotamer Ensemble Sampling Tool, but now offers also some utility functions for calculations with the GFNn–xTB methods. Generally the program functions as an IO based OMP scheduler (i.e., calculations are performed by the xtb program) and tool for the creation and analysation of structure ensembles.

Availability

Module Manneback Lemaitre4
CREST/2.11-intel-2021a  
CREST/2.11.2-intel-2021b  
CREST/2.12-intel-2021a  
CREST/2.12-intel-2021b  
CREST/3.0-foss-2023a