Item | Presenter | Notes |
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Prelim discussion of FI desires | PDR | Vikram Mulligan is creating a software package called Masala FI wants to continue working on foldamers and other exotic chemistry FI would like to use masala for this Masala links to Rosetta is written in a way that should be easier to interoperate with other packages Masala has a plug-in architecture – does run-time linking Goal: be able to define new energy functions as a plug-in to masala Application: e.g. benchmarking
If we were to re-implement any component to optimize performance, would OpenFF want it back?
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Introduction to OpenFF
| JE
| SMIRNOFF Toolkit Interchange Sage force field Github link macro |
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link | https://github.com/openforcefield/openff-forcefields/blob/main/openforcefields/offxml/openff-2.1.0.offxml |
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More details about OpenFF | MS | |
Next steps | | Next week’s meeting will be science After that, we can set up a meeting with infrastructure team about plug-in architecture.
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