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crest

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Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::crest

Usage Tracking

3.0.2
2.12
2.11.2
2.11.1
4 / 8 versions selected
Downloads (Last 6 months): 0

Description

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.

About

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

linux-ppc64le
linux-aarch64
macOS-arm64
macOS-64
linux-64