ConformerEnsembleGenerationForAdsorption

Name		Name	Last commit message	Last commit date
Latest commit History 9 Commits
TAMOF-1_GFN2-xTB		TAMOF-1_GFN2-xTB
dir_Methyl-D-Mandelate		dir_Methyl-D-Mandelate
dir_Methyl-L-Mandelate		dir_Methyl-L-Mandelate
dir_isk		dir_isk
CITATION.cff		CITATION.cff
LICENSE		LICENSE
MakeConformersAndRotamers.sh		MakeConformersAndRotamers.sh
Methyl-D-Mandelate.xyz		Methyl-D-Mandelate.xyz
Methyl-L-Mandelate.xyz		Methyl-L-Mandelate.xyz
README.md		README.md
RunHeatOfAdsorption.sh		RunHeatOfAdsorption.sh
TAMOF-1.cif		TAMOF-1.cif
force_field_mixing_rules.def		force_field_mixing_rules.def
histograms.f90		histograms.f90
xyzemsemble2def.f90		xyzemsemble2def.f90

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