ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
How to Calculate L-J parameters in ARC
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- Dominant language
- Python
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- 51
- Forks
- 25
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Description
Dear Sir,
I happen to know that ARC has coupled OneDMin. However, I don't see any examples showing how to use it in ARC.
I am currently working on calculating some L-J parameters for some oxygenated species. Could you show me how to do it with ARC.
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First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by locating ARC's OneDMin integration and any existing ARC examples or documentation for calculating Lennard-Jones parameters. Confirm the workflow for oxygenated species and document a reproducible example showing how to use OneDMin through ARC; done means a newcomer can follow the example successfully.
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Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Documentation
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100