Skip to main content
Glama
Alierkn
by Alierkn

write_em_mdp

Generate a conservative energy-minimisation MDP template for GROMACS simulations, with configurable integrator and convergence settings.

Instructions

Write a conservative energy-minimisation MDP template.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
emtolNo
emstepNo
nstepsNo
workdirYes
filenameNoem.mdp
integratorNosteep

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault

No arguments

Behavior2/5

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

The description does not disclose behavioral traits beyond what annotations provide. Annotations indicate write operation (not read-only) but no details on overwrite behavior, file handling, or side effects. Description adds no additional context.

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

Conciseness4/5

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

The description is a single, concise sentence with no wasted words. However, it could be expanded to include more value without becoming verbose.

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 absence of schema descriptions and the presence of an output schema, the description fails to provide sufficient context. It omits parameter details, usage prerequisites, and behavioral specifics, leaving significant gaps for an agent.

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 description coverage is 0%, and the description adds no information about any of the 6 parameters. Parameter meanings (e.g., emtol, emstep) remain unexplained, relying entirely on parameter names.

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 verb 'Write' and the resource 'energy-minimisation MDP template'. The term 'conservative' adds nuance. It distinguishes from sibling tools like write_md_mdp, write_npt_mdp, etc., by specifying energy minimisation.

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 like write_md_mdp or write_nvt_mdp. An explicit note about when to choose energy minimization versus other MDP types is missing.

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/gromacs-mcp'

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