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

ion_resids=A462
ion_charges=3
ion_mults=6
lig_resids=A461
lig_charges=-4
bonded=seminario
chg_level=PBE1PBE/def2SV

# Wider automatic environment: residues with any atom within 5.0 A of the metal
# join the large model as RESP/MLIP context; core and site model stay unchanged
cluster_cutoff=5.0

# ILE401 (axial-loop heme-pocket neighbor) built through the native NCAA flow and renamed ILE->ILM;
# its charges are frozen into the site RESP
ncaa_resids=ILE401
ncaa_charges=0
ncaa_resnames=ILM
ncaa_mults=1