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Conformer Ensemble Generation For Adsorption

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@salrodgom salrodgom released this 08 Jun 10:30
· 4 commits to main since this release
	new file:   TAMOF-1.cif

	new file:   TAMOF-1_GFN2-xTB/OptimisationxTB.log
	new file:   TAMOF-1_GFN2-xTB/OptimisationxTB.sh
	new file:   TAMOF-1_GFN2-xTB/TAMOF-1.cif
	new file:   TAMOF-1_GFN2-xTB/TAMOF-1_Optimised.cif
	new file:   TAMOF-1_GFN2-xTB/band.out
	new file:   TAMOF-1_GFN2-xTB/charges
	new file:   TAMOF-1_GFN2-xTB/charges.bin
	new file:   TAMOF-1_GFN2-xTB/detailed.out
	new file:   TAMOF-1_GFN2-xTB/dftb_pin.hsd
	new file:   TAMOF-1_GFN2-xTB/geo.gen
	new file:   TAMOF-1_GFN2-xTB/geo_restart.cif
	new file:   TAMOF-1_GFN2-xTB/log
	new file:   force_field_mixing_rules.def