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Alierkn
by Alierkn

gyrate

Calculate the radius of gyration of a protein or group from a molecular dynamics trajectory using GROMACS.

Instructions

Calculate radius of gyration with gmx gyrate.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
tprYes
groupNoProtein
outputNogyrate.xvg
workdirYes
extra_argsNo
trajectoryYes

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault

No arguments

Behavior2/5

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

Annotations are minimal (readOnlyHint=false, etc.), so the description carries the burden. It only states 'calculate', which is a read-like operation, but the tool likely writes output (e.g., gyrate.xvg) and may require specific input formats. There is no mention of side effects, file creation, or computational overhead. The description adds little beyond the tool name.

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

Conciseness3/5

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

The description is extremely concise (one sentence, 8 words). While brevity is valuable, it omits essential information such as parameter roles and output behavior. The structure is front-loaded with the core action, but it sacrifices completeness for shortness.

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

Completeness2/5

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

Given the tool's complexity (6 parameters, 3 required, output schema exists), the description is insufficient. It does not explain how arguments like trajectory, tpr, or group affect the calculation, nor does it mention the output format or file handling. The presence of an output schema does not excuse the lack of usage context for the parameters.

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

Parameters1/5

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

The description contains no explanation of parameters. The schema has 6 parameters (tpr, trajectory, group, output, workdir, extra_args) with 0% description coverage. The description does not clarify what each parameter does, how they relate to the calculation, or defaults. This is a critical gap for correct tool invocation.

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

Purpose4/5

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

The description clearly states the tool calculates radius of gyration using the gmx gyrate command. The verb 'calculate' and resource 'radius of gyration' are specific. This distinguishes it from sibling tools like rms or sasa, which compute different properties. A slight improvement could be adding context (e.g., for a trajectory), but it is sufficiently clear.

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

Usage Guidelines2/5

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

The description provides no guidance on when to use this tool versus alternatives such as rms, rmsf, or sasa. It does not mention prerequisites, input requirements, or typical use cases. An agent would have no basis to decide between this and similar GROMACS tools.

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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