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lichman0405

raspa-mcp

by lichman0405

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

TableJSON Schema
NameRequiredDescriptionDefault
work_dirYes
return_onlyNo
rules_to_overwriteNo
interactions_to_defineNo
mixing_rules_to_overwriteNo
Behavior4/5

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

With no annotations provided, the description carries the full burden. It discloses default disk writes, the safe minimal output, and the return_only flag to avoid writing. It also mentions the workspace path constraint. It does not explicitly state whether an existing file is overwritten, but the core behaviors are well covered.

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

Conciseness5/5

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

The description is focused and well-structured: a one-sentence purpose, a helpful warning, and a clear Args list. Every sentence adds value with no fluff, and critical warnings are front-loaded.

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?

For a 5-parameter tool with no annotations or output schema, the description covers purpose, safe default usage, parameter meanings, and differentiation from a sibling. Minor gaps like the exact return format when return_only is true remain, but overall it is sufficiently complete.

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

Parameters4/5

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

Schema descriptions are missing (0% coverage), but the description compensates by explaining work_dir with a workspace constraint, return_only as a no-write flag, and the three optional lists with their entry structure ({line, comment}). This adds meaningful semantics beyond the raw schema.

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 uses a specific verb ('Generate') and resource ('force_field.def'), explicitly naming it as the OVERWRITE-rules file. It clearly distinguishes the tool from the sibling generate_force_field_mixing_rules_def by name and purpose.

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

Usage Guidelines5/5

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

The description explicitly warns against confusing this file with force_field_mixing_rules.def and directs users to the sibling tool for LJ parameters. It also explains that with no arguments it produces the safe minimal '3 zeros' form, which is the common use case.

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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