generate_force_field_mixing_rules_def
Generates force_field_mixing_rules.def with Lennard-Jones epsilon/sigma parameters for RASPA2 simulations. Specify atom types, mixing rule, and truncation to produce the input file.
Instructions
Generate force_field_mixing_rules.def — the LJ epsilon/sigma file.
Each atom_types item: {"name": str, "epsilon_K": float, "sigma_A": float, "interaction": "lennard-jones", "comment": str | None}.
For the "shifted vs truncated" choice, "shifted" zeroes the LJ
potential at the cutoff (smoother energies); "truncated" matches RASPA2
legacy behaviour. Set tail_corrections=True for fluid-phase work.
Args:
work_dir: Workspace directory (sandboxed).
atom_types: Required list of atom-type dicts.
general_mixing_rule: Lorentz-Berthelot (default) or Jorgensen.
general_truncation: shifted (default) or truncated.
tail_corrections: Apply analytic LJ tail corrections.
return_only: Dry-run; do not write to disk.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| work_dir | Yes | ||
| atom_types | Yes | ||
| return_only | No | ||
| tail_corrections | No | ||
| general_truncation | No | shifted | |
| general_mixing_rule | No | Lorentz-Berthelot |