q734738781/nmr-ensemble-workup
skills/quantum_chemistry/nmr-ensemble-workup/SKILL.md
Use this skill for a bounded flexible-molecule NMR workflow that requires conformer generation, xTB cleanup, ORCA NMR execution, and evidence handoff for later Boltzmann aggregation.
$ install --global
skillsauthnpx skillsauth add q734738781/CatMaster nmr-ensemble-workupInstall this skill globally with one command. Works with Claude Code, Cursor, and Windsurf.
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SKILL.md
- name:
- nmr-ensemble-workup
- description:
- Use this skill for a bounded flexible-molecule NMR workflow that requires conformer generation, xTB cleanup, ORCA NMR execution, and evidence handoff for later Boltzmann aggregation.
nmr-ensemble-workup
Overview
Use this skill when the task is one ensemble-aware molecular NMR episode.
Quick Start
- Generate or collect the conformer ensemble.
- Use xTB to optimize and prune the ensemble before ORCA.
- Extract the accepted structures into a clean directory.
- Prepare ORCA with
task="nmr". - Submit with
remote_submissionorremote_submission_batchusingtask_name="orca_execute"and summarize withanalyze_orca_results.
Allowed tools
enumerate_molecular_conformersfilter_conformer_ensembleremote_submissionremote_submission_batchanalyze_xtb_resultsextract_optimized_moleculesorca_prepareanalyze_orca_results
Output Contract
Return:
- retained conformer directory
- ORCA NMR batch root
- ORCA summary path
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