JW – Bespokefit release. Infrastructure team taking over maintenance.
JW – Biopolymer release update. Alpha coming once I get interoperability code in place. Note that vsites will now be removed from the Molecule API.
Path to request the addition of a new item to the scope of a project
@Diego Nolasco (Deactivated)
DN – In last ad board meeting, people wanted to insert vsites as a requirement for Rosemary. SB, JW, and myself looked at what would be needed to accommodate the request, and we concluded that there was no way that we could commit to doing that without risking our other goals. So I brought the summary to the governing board, and we came up with a more technical path to handle requests for scope expansion. Hopefully this will make us able to define and hold to deadlines, by subjecting additional requests to technical scrutiny before committing to them.
WBSes let us define what depends on other items, and how we define when something is “done”.
I would really like it if each project/subproject had a well-structured WBS. This would allow for much simpler assessments of what needs to be done for us to have a complete product. So I’d like to invite people to build WBSes for the work you’re doing. This will help your work be visible to everyone else and the governing board. So if you’re interested in making a WBS for your work, please DM me on Slack, and we can have a one-on-one and schedule regular check ins.
OpenFE update
@Diego Nolasco (Deactivated)
DN – Website is online! openfree.energy
There’s a nice notebook where you can try out the software. Google Colab
OpenFE will have a job opening in the fall. So please spread the word
MS – Is there a job description?
DN – Not yet, but it will be for a junior developer. I’ll post on slack once the job description is complete
OM – PhD level? Or lower?
DN – Probably PhD level.
MS – More sotware of biology?
DN – Pobably more software expertise. I’ll have more details in the future.
DN – OpenFE team will start working using PDB reading functioanlity in early biopolymer toolkit. They’ll also be contributing to the protein-ligand-benchmarks repo, to help with the structures and other content remediation
DN – OpenFE team has been working with us on the F@H interface project. They’ve had great feedback in those meetings and have really contributed a lot.
DN – Also some question about visualization capabilities/GUIs. We decided that this isn’t worth the effort relative to our other goals, but this drove a definition of our strategic plan, so that we know what we should focus on and what we shouldn’t.
DN – We need to do more outreach, so the OpenFE team was thinking of hosting a regular (every-two-monthly) 30 minute public update. So I’ll invite everyone to that when it’s scheduled. Ideally this could be a touchpoint for coordination between the initiatives.
JW – This sounds really promising. If it works well for them we should do it too.
OM – It’s been a long time since we did an OpenFF meeting. I think the last one was in May 2020.
DN – I’m about to put out a poll for scheduling this year’s annual meeting. It will be virtual, in either the second or third week of July. And then we’re looking at a possible in-person meeting in 2023.
JW – We’ll decide on the path forward for a 2023 in-person meeting in September, so people will have at least a few months to arrange travel if we plan it early, like in Jan.