# NCAA route settings; declare method=ncaa in #parmfit(...) and reference this file via input=
# Only non-default entries are listed; the generated parmfitrun.in shows every resolved value.

ncaa_resids=HIF89
ncaa_charges=-2
ncaa_resnames=HF1
chg_level=HF/6-31G(d)

# Sidechain torsion fitting on four representative residue-local bonds:
# 3-8 chi1 (CA-CB), 8-11 chi2 (CB-imidazole C4), 6-60 covalent His-FAD link (N2-CH2), 22-25 ribityl (C8-C9)
torsionfit=true
torsion_bonds=3-8,8-11,6-60,22-25