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Alierkn
by Alierkn

trjconv

Remove periodic boundary conditions, center molecules, and convert molecular dynamics trajectories to different file formats.

Instructions

Post-process a trajectory: PBC treatment, centering, and conversion.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
pbcNomol
tprYes
outputNoout.xtc
workdirYes
extra_argsNo
trajectoryYes
center_groupNo
output_groupNoSystem

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault

No arguments

Behavior3/5

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

Annotations indicate the tool is not read-only or destructive. The description adds that it performs PBC treatment, centering, and conversion, which implies file creation/modification. However, it does not disclose side effects like overwriting files or additional data usage beyond openWorldHint.

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 a single sentence, which is concise but omits critical information. It front-loads the purpose but lacks structure or detail, balancing brevity against completeness.

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?

With 8 parameters and no parameter descriptions, the description is insufficient for correct invocation. The presence of an output schema does not compensate for missing parameter context. Required parameters like trajectory and tpr are not explained in context.

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%, and the description provides no parameter details. It does not explain the pbc enum options, center_group, output settings, or extra_args, leaving the agent without necessary semantic guidance for parameter usage.

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 post-processes a trajectory for PBC treatment, centering, and conversion. It identifies the resource (trajectory) and the general action, distinguishing it from sibling analysis tools like rms or energy, though it does not specify conversion formats.

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. The description does not mention prerequisites, typical use cases, or when to avoid it. Given siblings like editconf or other conversion tools, the lack of context limits correct selection.

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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