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rmsf

Read-onlyIdempotent

Compute per-atom root-mean-square fluctuation (RMSF) across a molecular dynamics trajectory, returning values in Angstroms for selected atoms including min, max, and mean.

Instructions

Per-atom root-mean-square fluctuation (RMSF) across a trajectory.

Returns one row per selected atom plus min/max/mean RMSF in Angstrom. Use selections such as "protein and name CA" for compact per-residue traces.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
selectionNoprotein and name CA
structureYes
trajectoryYes
Behavior4/5

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

Annotations already declare readOnlyHint, idempotentHint, and destructiveHint=false, so agent knows it's safe. Description adds output behavior: per-atom values plus min/max/mean in Angstrom, and that selection affects granularity. No contradictions.

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?

Two concise sentences, front-loaded with the core purpose. No extraneous information.

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?

Lacks explanation of required parameters (structure, trajectory) and does not mention computation cost, trajectory format, or limitations. No output schema, so return format is only partially described.

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

Parameters2/5

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

Schema description coverage is 0%, so description must compensate. It only partially explains the 'selection' parameter with an example, but leaves 'structure' and 'trajectory' (required) unexplained. Agent may not know they are file paths or identifiers.

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?

Description clearly states the tool computes per-atom RMSF across a trajectory and describes output (per atom plus min/max/mean in Angstrom). It distinguishes from sibling rmsd (RMS deviation) by focusing on fluctuation across time.

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

Usage Guidelines3/5

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

Provides a concrete example of selection usage ("protein and name CA") for compact per-residue traces, but does not explain when to use RMSF vs. alternatives like contacts, distance, or rmsd. No when-not-to-use or exclusions.

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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