2021_02_05 System object meeting notes

Scope for external contributions?

• If people want to help us “replace ParmEd”, how do we accept contributions?

  • MS – If orgs like OpenEye want to contribute then it’ll probably be in the form of person-time. So we can point them at a discrete importer.

• What guarantees can we make with respect to timeline/resources?

  • MS – Could we have dashed lines to AMBER+CHARMM by the end of 2022?

  • MT – Likely

• MS – We should clarify that OFFTK → OMMSys will kinda become unsupported, also routes through ParmEd will be replaced with direct exporters

  • MT – Our end state might possibly be that AMBER export always goes through ParmEd, since it’s an AMBER-centric package. But it’s probably better to plan on making our own AMBER and CHARMM writers.

• MS – Should include yellow/brown coloring for deprecated routes/planned deprecations

• MS – This looks good – Next week I’ll take a closer look and give more feedback

• MS leaves @ 5:05 MT

• MT – People will hear lots of different things when they hear “ParmEd replacement” – Some want to just modify values without changing format, some want to have a core object for their own software, others want to convert file formats. I think we can satisfy most people in the long run, but we’ll need to build up functionality for a while

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