Conformer Ensemble Generation For Adsorption
Latest
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