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Fedora Update Notification
FEDORA-2021-df95db5c3e
2021-12-31 01:34:18.235971
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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.
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Update Information:
Bugfix update to 2.11.2.
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ChangeLog:
* Wed Dec 22 2021 Susi Lehtola <jussilehtola(a)fedoraproject.org> - 2.11.2-1
- Update to 2.11.2.
* Wed Jul 21 2021 Fedora Release Engineering <releng(a)fedoraproject.org> - 2.11-3
- Rebuilt for
https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild
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References:
[ 1 ] Bug #1994216 - crest-2.11.2 is available
https://bugzilla.redhat.com/show_bug.cgi?id=1994216
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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
All packages are signed with the Fedora Project GPG key. More details on the
GPG keys used by the Fedora Project can be found at
https://fedoraproject.org/keys
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