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Time | Item | Presenter | Notes |
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Current status | |||
Proposed next steps | Several possible directions:
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Action items
- Owen Madin: Restart the BCC optimisations from randomly perturbed AM1BCC parameters.
- Analyse whether the alcohol issue was resolved by the BCC optimisation.
- Optimising the BCCs against phys-prop data (both with and without QM regularisation)
- Analysis of ethers performance (especially looking at gradients).
- Comparing the charges produced by the BCC study with the GAFF study.
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