Usage: mlmm oniom-export [OPTIONS]
Export ONIOM input from Amber parm7 topology (Gaussian g16 or ORCA).
Options:
-v, --verbose LEVEL Console verbosity 0-3 (default 2). 0=silent;
1=milestones only; 2=+detailed step logging
and deliverable paths; 3=everything (full
config blocks, per-file paths, DEBUG logging).
[0<=x<=3]
--help-advanced Show all options (including advanced settings)
and exit.
--parm FILE Amber parm7 topology file. [required]
-i, --input FILE Coordinate file (.pdb or .xyz) for the current
structure (atom order must match parm7).
--element-check / --no-element-check
Validate that the element sequence in --input
matches the parm7 topology. [default:
element-check]
--model-pdb FILE PDB file defining QM region atoms.
-o, --output FILE Output file path (.gjf/.com for g16, .inp for
ORCA when --mode is omitted). [required]
--mode [g16|orca] Export mode. If omitted, inferred from -o
suffix: .gjf/.com -> g16, .inp -> orca.
--method TEXT QM method and basis set. Defaults depend on
mode.
-q, --charge INTEGER Charge of QM region. [required]
-m, --multiplicity INTEGER Multiplicity of QM region. [default: 1]
--near FLOAT Distance cutoff for movable/active atoms
(Angstrom). [default: 6.0]
--nproc INTEGER Number of processors. [default: 8]
--mem TEXT Memory allocation (g16 mode). [default: 16GB]
--total-charge INTEGER Total charge of full QM+MM system for ORCA
Charge_Total (orca mode).
--total-mult INTEGER Total multiplicity of full QM+MM system for
ORCA Mult_Total (orca mode).
--orcaff PATH Path to ORCAFF.prms (orca mode). If omitted,
uses/creates <parm7_stem>.ORCAFF.prms in
output directory.
--convert-orcaff / --no-convert-orcaff
If ORCAFF.prms is missing, try `orca_mm
-convff -AMBER` automatically (orca mode).
[default: convert-orcaff]
--link-atom-method [scaled|fixed]
Link-H placement rule. 'scaled' uses the
Morokuma/Dapprich g-factor (matches MLMMCore
runtime). 'fixed' uses the legacy 1.09/1.01 Å
bond length. [default: scaled]
-h, --help Show this message and exit.