Reorganise ift water handling
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Description
Make cgw_ift_25.itp more general (only import a water group instead of a temperature specific water group).
Then, instead of making different water groups for different T, make unique water group and write out differen ffnonbonded_xx.itp.
Also implement automatic generation of water parameters following the eq. in Olga Lobanovas 2015 paper.
Edit:
Most of those changes actually will be applied elsewhere (first two)
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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 examining cgw_ift_25.itp and the existing ffnonbonded_xx.itp files to determine where the first two changes belong, as the edit says they may be applied elsewhere. Use Olga Lobanova's 2015 paper for the parameter-generation equation; done means one general water group, differentiated nonbonded parameter output, and automatic water-parameter generation.
Written by the indexing model from the issue text.
Assessment
- Domain
- tooling
- Issue type
- Refactor
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100