How to Install and Uninstall crest.x86_64 Package on Fedora 34

Last updated: November 29,2024

1. Install "crest.x86_64" package

This guide covers the steps necessary to install crest.x86_64 on Fedora 34


    
        
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                sudo dnf update
            
                    
    
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                sudo dnf install
            
                        
                crest.x86_64
            
                    
    
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2. Uninstall "crest.x86_64" package

Please follow the guidance below to uninstall crest.x86_64 on Fedora 34:


    
        
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                sudo dnf remove
            
                        
                crest.x86_64
            
                    
    
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            $
        

        
            
                sudo dnf autoremove
            
                    
    
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3. Information about the crest.x86_64 package on Fedora 34

Last metadata expiration check: 3:52:58 ago on Tue Sep 6 02:10:55 2022.
Available Packages
Name : crest
Version : 2.11.2
Release : 1.fc34
Architecture : x86_64
Size : 650 k
Source : crest-2.11.2-1.fc34.src.rpm
Repository : updates
Summary : Conformer-Rotamer Ensemble Sampling Tool: a driver for the xtb program
URL : https://xtb-docs.readthedocs.io/en/latest/crest.html
License : GPLv3+
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.