Using charges file as charge information in GFN-FF

[epunzal2]

The xtb docs say that I can do a GFN-xTB run and use the charges file to constrain the GFN-FF charges. I run GFN2 to get a charges file and then run GFN-FF but it looks like the resulting gfnff_charges file is not affected. What should I do for the program to read the charges file for GFN-FF? I use version 6.4.1, thanks.

[awvwgk]

The read in charges only affect the assignment of fragment charges. This is mostly relevant for PDB inputs where every residue is considered a fragment and noncovalently bound ion-pairs or charged complexes.