ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Conversion from abraham parameters for solvent to coefficients in RMG
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- Python
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Description
I am wondering is there any documentation from @ajalan? how did he convert the solvent parameters from LSER database to parameters to put into RMG libraries? Is it easy for solute there are jsut used as they are but not for solvents...
At one point it may be interesting to document it? Or maybe there is already something but I did not found it.
Do you have any information about it? @rwest @bslakman @connie
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First steps
- Read the whole issue, then the project's contributing guide.
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Research direction
Use the LSER database and RMG libraries referenced in the issue as starting points, and trace how solvent parameters were converted from Abraham parameters to RMG coefficients. Done means documenting the conversion and clarifying why solute parameters can be used directly while solvent parameters cannot.
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Assessment
- Domain
- documentation
- Issue type
- Documentation
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100