generate_force_field_def
Generate a RASPA2 force_field.def file with overwrite rules. Produces a safe minimal '3 zeros' form by default, preventing parse errors from misplaced LJ parameters.
Instructions
Generate force_field.def (the OVERWRITE-rules file) at work_dir.
With no extra arguments, produces the safe minimal "3 zeros" form, which is
what most users actually need when their LJ parameters live in
force_field_mixing_rules.def.
DO NOT confuse this file with force_field_mixing_rules.def — putting LJ
epsilon/sigma here is the most common cause of cryptic :# parse errors
from RASPA2. Use generate_force_field_mixing_rules_def for those.
Args:
work_dir: Workspace directory (must be inside RASPA_MCP_WORKSPACE_BASE).
rules_to_overwrite, interactions_to_define, mixing_rules_to_overwrite:
Optional lists of {"line": str, "comment": str | None} entries.
return_only: If True, do not touch disk; just return the rendered text.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| work_dir | Yes | ||
| return_only | No | ||
| rules_to_overwrite | No | ||
| interactions_to_define | No | ||
| mixing_rules_to_overwrite | No |