Participants
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Disclaimer: Not verbatim, might be missing some important details, feel free to edit anytime
Discussion
Slides link
docs.google.com/presentation/d/1aufSxexsZRedfwMWcG8tsgsQuUCylpX8kDuSgN5bg0o/edit?usp=sharing
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SB: I want to update that I made changes in forcebalance to perform 1-4 scaling factor optimization, we would soon have that capability too.
DLM/CB: Excellent!
Action items
- Pavan Behara will redo the gradient analysis by filtering out in-ring torsions
- Pavan Behara will post the cases that show improvement and general applicability of interpolated torsions
- Pavan Behara will continue valence params refit
- Pavan Behara will share any insights from the barriers with residuals
- Jessica Maat (Deactivated) will work on setting up bespoke fit
- Jessica Maat (Deactivated) will redo wbo comparison graphs with toolkits on each axis
- Simon Boothroyd will help Jessica Maat (Deactivated) on checking implementation differences between ambertools and openeye AM1 calculation methods
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