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: nobody@xxxxxxxxxxxxxxxxx Reporter: susi.lehtola@xxxxxx QA Contact: extras-qa@xxxxxxxxxxxxxxxxx CC: package-review@xxxxxxxxxxxxxxxxxxxxxxx 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. -- You are receiving this mail because: You are on the CC list for the bug. You are always notified about changes to this product and component _______________________________________________ package-review mailing list -- package-review@xxxxxxxxxxxxxxxxxxxxxxx To unsubscribe send an email to package-review-leave@xxxxxxxxxxxxxxxxxxxxxxx Fedora Code of Conduct: https://docs.fedoraproject.org/en-US/project/code-of-conduct/ List Guidelines: https://fedoraproject.org/wiki/Mailing_list_guidelines List Archives: https://lists.fedoraproject.org/archives/list/package-review@xxxxxxxxxxxxxxxxxxxxxxx Do not reply to spam on the list, report it: https://pagure.io/fedora-infrastructure
