How to Install and Uninstall crest.x86_64 Package on Fedora 38

Last metadata expiration check: 0:17:53 ago on Sun Mar 17 04:59:58 2024.
Available Packages
Name : crest
Version : 2.12
Release : 3.fc38
Architecture : x86_64
Size : 677 k
Source : crest-2.12-3.fc38.src.rpm
Repository : fedora
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.