# parmfitrun.in - resolved parmfit configuration for method=metalaa
# Generated by MAPLE parmfit; values are the user config entries with defaults filled in.
# This file is itself a valid parmfit config and can be referenced via input=.
# metal ion residue selector (chain+resseq or resname+resseq)
ion_resids               = A462
# extra altloc selectors
keep                     = 
# residues force-added to the site
add_resid                = 
# residues declared for the NCAA flow (built, then folded or frozen)
ncaa_resids              = 
# coordinating ligand residue selectors
lig_resids               = A461
# (ff14SB, ff19SB)
pro_ff                   = ff14SB
# frequency scaling for Seminario constants
vib_scale                = 1.0

# MetalAA run
# Site composition, force field, RESP settings and ligand declarations
resp_backend             = gaussian
# (tip3p, spce, tip4pew, opc3, opc, fb3, fb4)
wat_ff                   = tip3p
# (hfe, cm, 12_6, 12_6_4, iod)
ion_ff                   = 12_6
# (mseminario, seminario, none)
bonded                   = seminario
# (0-3)
chgmod                   = 1
# charge level METHOD/BASIS (engine syntax)
chg_level                = PBE1PBE/def2SV
# metal ion formal charge (typing, ion frcmod selection)
ion_charges              = 3
# spin multiplicity of the QM cluster
ion_mults                = 6
chg_route                = 
# residues frozen at library charges
fixchg_resids            = 
# explicit coordination pairs (SERIAL-SERIAL)
set_bonded               = 
# environment residue cutoff (Angstrom)
cluster_cutoff           = 3.0
# donor detection cutoff (Angstrom)
donor_cutoff             = 2.7
# 1:1 with lig_resids
lig_charges              = -4
# multiplicity for antechamber
lig_mults                = 
# charge method for declared ligands (default abcg2)
lig_chgfit               = abcg2
lig_chglevel             = HF/6-31G(d)
lig_chgroute             = 

# QM reference
# QM reference geometry and Hessian jobs
# run QM reference geometry and Hessian jobs
iqm                      = false
# (g16, g09, gaussian, orca)
qm_engine                = g16
# reference optimization level METHOD/BASIS (write it the way the QM engine expects)
opt_level                = B3LYP/def2-SVP
# single-point level; empty = inherit opt_level
sp_level                 = 
# (1=MLIP scan then QM single point per frame, 2=MLIP scan then QM constrained opt per point, 3=projected QM scan with ParmFit optimizer)
qm_mode                  = 1
# extra route keywords appended to the QM route, e.g. SMD(WATER) or GUESS=READ
opt_route                = 
sp_route                 = 
qm_nproc                 = 8
qm_mem                   = 24
# run the MLIP-vs-QM comparison branch
qm_compare               = false

# NCAA run
# Non-standard amino acid declarations built through the native NCAA flow; charges frozen into the site RESP
# 1:1 with ncaa_resids
ncaa_charges             = 
# 1:1 with ncaa_resids; keep within 3 characters (PDB limit)
ncaa_resnames            = 
# multiplicity for the NCAA QM jobs
ncaa_mults               = 
ncaa_chgfit              = resp
ncaa_chglevel            = HF/6-31G(d)
ncaa_chgroute            = 

# MLIP optimization
# MLIP geometry optimization controls
opt_max_iter             = 256
# max MLIP optimization step (Angstrom)
opt_max_step             = 0.2