# parmfitrun.in - resolved parmfit configuration for method=refinement
# 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=.

# refinement run
# Site composition, charge source and general refinement settings
# input mol2 with GAFF2 atom types
mol2                     = choi001_gaff2.mol2
# (mseminario, seminario, none)
bonded                   = mseminario
# frequency scaling for Seminario constants
vib_scale                = 1.0

# QM reference
# QM reference geometry and Hessian jobs
# run QM reference geometry and Hessian jobs
iqm                      = true
# (g16, g09, gaussian, orca)
qm_engine                = g16
# reference optimization level METHOD/BASIS (write it the way the QM engine expects)
opt_level                = B3LYP/def2SVP
# 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                  = 2
# 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

# charge fitting
# Charge fitting method, level and RESP backend
# (none, resp, MLIP models e.g. aimnet2, antechamber methods e.g. abcg2/bcc)
chg_fit                  = resp
# charge level METHOD/BASIS (engine syntax)
chg_level                = HF/def2SVP
chg_route                = 
resp_backend             = gaussian

# TorsionFit
# Torsion parameter fitting switches and scan controls
torsionfit               = true
# empty = auto-detect (i-j); ';' separates per-residue groups; NCAA: residue-local 1-based (ACE/NME not counted)
torsion_bonds            = 
# radical centers for improper fitting (!!experimental!!); NCAA: residue-local 1-based (same space as torsion_bonds); CORR: mol2 serial
radical_center           = 
# refit when parmchk2 penalty exceeds (!!experimental!!)
p_thresh                 = 30.0
# scan points per full torsion rotation
torsion_steps            = 36
# (lbfgs, cgws, cgbs)
backend                  = cgbs
# (fixinternals, projected)
constraint_mode          = projected
torsion_refine_rounds    = 3
torsion_refine_max_iter  = 256
torsion_refine_tol       = 1e-06
stage1_weights           = true
torsion_ensemble         = false
torsion_ensemble_ratio   = 0.3
torsion_ensemble_weight  = 0.5

# LBFGS optimizer
# Geometry optimizer controls
memory                   = 5
curvature                = 70.0
max_step                 = 0.2
max_iter                 = 256
write_traj               = false
traj_every               = 1
verbose                  = 1
use_projection           = false
use_line_search          = false
# frozen bond pairs (i-j)
bond_constraints         = 
# frozen angle triples (i-j-k)
angle_constraints        = 
# frozen torsion quads (i-j-k-l)
torsion_constraints      =