Skip to main content
Glama

rmsd

Read-onlyIdempotent

Calculate root-mean-square deviation (RMSD) for a selected atom set across a trajectory, with optional alignment to a reference frame. Returns per-frame values and summary statistics.

Instructions

RMSD of a selection across a trajectory relative to a reference frame.

With align=True each frame is first least-squares fitted onto the reference (rigid-body alignment) before measuring RMSD. Returns a per-frame series plus min/max/mean (Angstrom).

Input Schema

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

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

Annotations already indicate read-only and idempotent behavior. The description adds that alignment is done via least-squares fitting, and output includes per-frame series plus min/max/mean in Angstrom, providing useful behavioral context.

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 three sentences long, front-loaded with the main purpose, and every sentence adds value without redundancy.

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?

Given the tool's complexity and lack of output schema, the description covers key aspects: what it calculates, alignment option, output summary statistics, and units. It could mention the reference_frame parameter briefly, but overall complete.

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%. The description only briefly explains the align parameter and mentions default selection, but does not describe structure, trajectory, or reference_frame parameters, leaving significant gaps.

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 clearly states it computes RMSD of a selection across a trajectory relative to a reference frame, with optional alignment. This distinguishes it from siblings like rmsf and distance.

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?

The description explains what the tool does but provides no explicit guidance on when to use it versus alternatives. It only implies usage through its specificity.

Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.

Install Server

Other Tools

Latest Blog Posts

MCP directory API

We provide all the information about MCP servers via our MCP API.

curl -X GET 'https://glama.ai/api/mcp/v1/servers/Alierkn/vmd-mcp'

If you have feedback or need assistance with the MCP directory API, please join our Discord server