# 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.

# Two residues declared together; charges/names pair 1:1 with ncaa_resids
ncaa_resids=HIF89,TRP482
ncaa_charges=-2,0
ncaa_resnames=HF1,WF1
chg_level=HF/6-31G(d)

# Per-residue torsion bond groups separated by ';':
# HIF89: 3-8 chi1, 8-11 chi2, 6-60 covalent His-FAD link, 22-25 ribityl
# TRP482: 5-6 (CB-CG)
torsionfit=true
torsion_bonds=3-8,8-11,6-60,22-25;5-6