I want to do a run with the DFTB+ package to put two monomers together and get the best orientation, what should the HSD file look like?

I want to do a run with the DFTB+ package to put two monomers together and get the best orientation, what should the HSD file look like? I need two XYZ files for the monomer, a dimer file with the...

5 weeks ago 3,871 1 View