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lichman0405

raspa-mcp

by lichman0405

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

TableJSON Schema
NameRequiredDescriptionDefault
work_dirYes
atom_typesYes
return_onlyNo
tail_correctionsNo
general_truncationNoshifted
general_mixing_ruleNoLorentz-Berthelot
Behavior4/5

Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?

With no annotations, the description carries the full burden. It explains the effect of 'shifted' and 'truncated' options, mentions that return_only is a dry-run, and describes the atom_types item structure. It does not discuss permissions, overwriting behavior, or error handling, which is a minor gap, but the core behavioral traits are disclosed.

Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.

Conciseness4/5

Is the description appropriately sized, front-loaded, and free of redundancy?

The description is somewhat long but well-structured, starting with a one-line summary, then detailing the atom_types schema, the truncation choice, and a formal Args list. Every sentence adds value, and the format makes it easy to scan. Slightly verbose but appropriate for the complexity.

Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.

Completeness4/5

Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?

Given 6 parameters, no output schema, and no annotations, the description covers all parameter semantics and key behavioral aspects. It lacks an explicit description of the return value when return_only is true, and it does not provide a concrete example of the output file. However, it is complete enough for an agent to understand and invoke the tool correctly.

Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.

Parameters5/5

Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?

Schema description coverage is 0%, so the description must compensate. It provides an explicit Args section explaining every parameter, including the nested structure of atom_types, the options for general_mixing_rule, general_truncation, tail_corrections, and return_only. This fully compensates for the schema's lack of descriptions.

Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.

Purpose5/5

Does the description clearly state what the tool does and how it differs from similar tools?

The description starts with a specific verb and resource: 'Generate force_field_mixing_rules.def — the LJ epsilon/sigma file.' It clearly distinguishes this tool from siblings like generate_force_field_def and generate_pseudo_atoms_def by specifying the exact file and content. The purpose is unambiguous.

Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.

Usage Guidelines4/5

Does the description explain when to use this tool, when not to, or what alternatives exist?

The description provides clear context for parameter choices, including the shifted vs truncated behavior and when to use tail corrections for fluid-phase work. However, it does not explicitly state when to use this tool versus alternatives like generate_force_field_def, so it stops short of full exclusion guidance. The implied usage is strong, but explicit alternatives are not named.

Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.

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