Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
copied from cf-staging / crestThis is the official repository of the CREST. The program was originally developed by the Grimme group at the University of Bonn as is an extension to the xtb program to drive semiempirical quantum mechanical calculations for the exploration of chemical space. 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 explicit solvation and analysis of structure ensembles.
