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Information for RPM crest-2.12-6.fc40.riscv64.rpm

ID1261472
Namecrest
Version2.12
Release6.fc40
Epoch
Archriscv64
SummaryConformer-Rotamer Ensemble Sampling Tool: a driver for the xtb program
DescriptionCREST 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.
Build Time2024-03-23 12:16:26 GMT
Size802.35 KB
08b8a814e2964fda9fd80a20782ea623
LicenseGPLv3+
Buildrootf40-build-796800-140843
Provides
crest = 2.12-6.fc40
crest(riscv-64) = 2.12-6.fc40
Obsoletes No Obsoletes
Conflicts No Conflicts
Requires
ld-linux-riscv64-lp64d.so.1()(64bit)
ld-linux-riscv64-lp64d.so.1(GLIBC_2.27)(64bit)
libc.so.6()(64bit)
libc.so.6(GLIBC_2.27)(64bit)
libc.so.6(GLIBC_2.34)(64bit)
libflexiblas.so.3()(64bit)
libgcc_s.so.1()(64bit)
libgcc_s.so.1(GCC_3.0)(64bit)
libgcc_s.so.1(GCC_3.3.1)(64bit)
libgcc_s.so.1(GCC_4.0.0)(64bit)
libgfortran.so.5()(64bit)
libgfortran.so.5(GFORTRAN_10)(64bit)
libgfortran.so.5(GFORTRAN_8)(64bit)
libgomp.so.1()(64bit)
libgomp.so.1(GOMP_1.0)(64bit)
libgomp.so.1(GOMP_2.0)(64bit)
libgomp.so.1(GOMP_4.0)(64bit)
libgomp.so.1(OMP_1.0)(64bit)
libm.so.6()(64bit)
libm.so.6(GLIBC_2.27)(64bit)
rpmlib(CompressedFileNames) <= 3.0.4-1
rpmlib(FileDigests) <= 4.6.0-1
rpmlib(PayloadFilesHavePrefix) <= 4.0-1
rpmlib(PayloadIsZstd) <= 5.4.18-1
rtld(GNU_HASH)
xtb
Recommends No Recommends
Suggests No Suggests
Supplements No Supplements
Enhances No Enhances
Files
1 through 10 of 10
Name ascending sort Size
/usr/bin/crest1.66 MB
/usr/lib/.build-id0.00 B
/usr/lib/.build-id/eb0.00 B
/usr/lib/.build-id/eb/21bb9f4121edd5c8dd66b381af6f4170db3b7225.00 B
/usr/share/doc/crest0.00 B
/usr/share/doc/crest/README.md3.96 KB
/usr/share/licenses/crest0.00 B
/usr/share/licenses/crest/COPYING34.33 KB
/usr/share/licenses/crest/COPYING.LESSER7.47 KB
/usr/share/man/man1/crest.1.gz3.85 KB
Component of No Buildroots