CREST Docs

Welcome to the documentation site of CRESTCREST is an abbreviation for Conformer-Rotamer Ensemble Sampling Tool. .

Introduction

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.

Quick Links

Installation

View information on how to install CREST.

Examples

View the example applications for CREST.

Documentation

View the keyword documentation.

Literature

View literature for CREST & Co.

News