md-openmm-calvados

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Run molecular dynamics (MD) simulations via the FastFold Workflows API. Today supports the CALVADOS+OpenMM workflow (calvados_openmm_v1) from either an existing fold job (AF structure + PAE auto-resolved) or manual PDB+PAE upload, then waits for completion, fetches metrics/plots/CSV artifacts, and extracts trajectory frames as PDB files. Use when running an MD simulation with FastFold, CALVADOS + OpenMM, reading MD metrics/plots, extracting frames, or scripting submit → wait → results for an MD run.

By fastfold-ai schedule Updated 5/7/2026

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Install via CLI

npx skills add https://github.com/fastfold-ai/fastfold-agent-cli --skill md-openmm-calvados

Repository Details

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