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Alierkn
by Alierkn

write_md_mdp

Generate a production-grade molecular dynamics MDP parameter file with configurable settings for temperature, pressure, and time steps.

Instructions

Write a conservative production-MD MDP template.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
dtNo
ref_pNo
ref_tNo
nstepsNo
pcouplNoParrinello-Rahman
tcouplNoV-rescale
workdirYes
filenameNomd.mdp

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault

No arguments

Behavior2/5

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

Annotations indicate mutation but not destructiveness. The description adds little beyond 'write', lacking details on file overwriting, required permissions, or side effects.

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?

A single sentence is concise but under-informative, bordering on omission rather than efficient communication.

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 complexity of MDP templates and the existence of sibling tools, the description is too brief. It does not clarify what 'conservative production-MD' means or how this tool fits into a workflow.

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?

Schema coverage is 0%; the description does not explain any of the 8 parameters. The schema titles are minimal, leaving the agent without semantic guidance.

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

Purpose3/5

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

The description states it writes a MD MDP template, which is a specific action, but uses jargon 'conservative production-MD' without explanation. It fails to distinguish from sibling tools like write_em_mdp, write_npt_mdp, etc.

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?

No guidance on when to use this tool versus alternatives. No mention of prerequisites, exclusions, or context.

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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