crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
To install this package, run one of the following:
This 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.
Summary
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Last Updated
Aug 29, 2024 at 14:28
License
LGPL-3.0-or-later
Total Downloads
42.6K
Supported Platforms
GitHub Repository
https://github.com/crest-lab/crestDocumentation
https://crest-lab.github.io/crest-docs/