engine_name = "gxtb"
program = "xtb"
write_qcio = false
print_stdout = false
path_min_method = "GSM"
program_kwds = ""

[nanoreactor_inputs]

[path_min_inputs]
executable = "gsm"  # path to a molecularGSM build (https://github.com/ZimmermanGroup/molecularGSM); the original run used a local build
[chain_inputs]
k = 0.1
delta_k = 0.09
do_parallel = true
use_geodesic_interpolation = true
node_freezing = true
fraction_freeze = 0.1
node_rms_thre = 1.0
node_ene_thre = 1.0
frozen_atom_indices = ""

[gi_inputs]
nimages = 10
friction = 0.001
nudge = 0.1
random_seed = 0
align = true

[gi_inputs.extra_kwds]

[atom_mapping_inputs]
n_candidates = 200
metric = "geodesic-distance"
veto_margin = 0.0
recheck_on_split = false

[ase_engine_kwds]

[gxtb_engine_kwds]
executable = "gxtb-xtb"

[geometry_optimizer_kwds]

[optimizer_kwds]
name = "cg"