-------------------------------------------------------------------------------- Fedora Update Notification FEDORA-2021-df95db5c3e 2021-12-31 01:34:18.235971 --------------------------------------------------------------------------------

Name : crest Product : Fedora 34 Version : 2.11.2 Release : 1.fc34 URL : https://xtb-docs.readthedocs.io/en/latest/crest.html Summary : Conformer-Rotamer Ensemble Sampling Tool: a driver for the xtb program 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.

The key procedure implemented in CREST is a conformational search workflow abbreviated as iMTD-GC. The iMTD-GC workflow generates conformer/rotamer ensembles (CREs) by extensive metadynamic sampling (MTD) based on, with an additional genetic z-matrix crossing (GC) step at the end. Other standalone functionalities that are included in CREST are parallel optimization and screening functions for GFNn���xTB, the function to sort (e.g. for NMR equivalencies) externally created ensembles, and some automated procedures for the protonation, deprotonation and tautomerization of structures.

The main publication for the CREST program can be found at Phys. Chem. Chem. Phys., 2020, 22, 7169-7192.

-------------------------------------------------------------------------------- Update Information:

Bugfix update to 2.11.2. -------------------------------------------------------------------------------- ChangeLog:

* Wed Dec 22 2021 Susi Lehtola jussilehtola@fedoraproject.org - 2.11.2-1 - Update to 2.11.2. * Wed Jul 21 2021 Fedora Release Engineering releng@fedoraproject.org - 2.11-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild -------------------------------------------------------------------------------- References:

[ 1 ] Bug #1994216 - crest-2.11.2 is available https://bugzilla.redhat.com/show_bug.cgi?id=1994216 --------------------------------------------------------------------------------

This update can be installed with the "dnf" update program. Use su -c 'dnf upgrade --advisory FEDORA-2021-df95db5c3e' at the command line. For more information, refer to the dnf documentation available at http://dnf.readthedocs.io/en/latest/command_ref.html#upgrade-command-label

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