https://bugzilla.redhat.com/show_bug.cgi?id=1959987
Bug ID: 1959987
Summary: Review Request: crest - Conformer-Rotamer Ensemble
Sampling Tool based on the xtb Semiempirical Extended
Tight-Binding Program Package
Product: Fedora
Version: rawhide
Hardware: All
OS: Linux
Status: NEW
Component: Package Review
Severity: medium
Priority: medium
Assignee: [email protected]
Reporter: [email protected]
QA Contact: [email protected]
CC: [email protected]
Target Milestone: ---
Classification: Fedora
Spec URL: https://jussilehtola.fedorapeople.org/crest.spec
SRPM URL: https://jussilehtola.fedorapeople.org/crest-2.11-1.fc34.src.rpm
Fedora Account System Username: jussilehtola
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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