2024-04-10 All-hands meeting notes

ZB

• Leiden meeting is filling up, if you haven’t registered yet and plan to come, please sign up now!

  • Here is the site where you can find the registration links and information about the symposium:

    OMSF Symposium 2024 | Notion

• We also have a student signup form, where you can get some financial support. We’re supporting 3 people so far but can get two more.

  • Here is that Student Form:

    https://docs.google.com/forms/d/1V-0r99lm6ukpkVzDhliN2Q_iFr6tTJFIM-ZDoRNNzlY/edit

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Infrastructure Updates

JW

• SMIRNOFF workshop this morning went brilliantly well, thanks to Josh Mitchell’s excellent delivery

• New releases

  • Interchange 0.3.24 and 25 - Interop and vsite improvements

  • QCSubmit 0.50.3 - Adds Psi4 1.9 support

  • Bespokefit 0.3.0 - Adds QCFractal >=0.50 support

  • Alchemiscale 0.4.0 - Many performance and QoL improvements

• Last week we completed a record number of QC calcs (some days averaged over 4k cores on NRP!): MolSSI (@MolSSI_NSF) on X

  • Open

    

• Some bumpiness with the new QCPortal release, but I think it all has to do with tests (so existing packages should be fine)

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Update on Biopolymer FF

CC

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MS – If adding a new nonbonded parameter, it should be an amide-bond-specific one, so anything that looks LIKE a protein would work.

Request for items to highlight in keynote

JE for LW

• JE – A lot of the interesting science is going on outside the consortium-funded activities, but we still want to show it off. Please contact LW if you have work you’d like featured.

Shout-outs

JE

• Lexie’s blog post on Sage 2.2.0rc Improvements coming in the Sage 2.2.0 force field

• Lexie

• MT – LM’s investigation into why MM minimizations were being troublesome was great (yammbs #30).

• MT has been resolving user support issues before JW can even get his socks on

• JW – Also want to invite everyone to JM’s upcoming virtual workshops - they’re on the OpenFF calendar.

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Roadmap draft

JE and DM

https://docs.google.com/presentation/d/1UzmWCzQQ5_xDqJ67b4FbBxtUHpQYDsGqaCn-0YF4hvI/edit#slide=id.g2c8f740d84f_2_22

What to do if someone you know wants to join the consortium

DM

• https://docs.google.com/presentation/d/1BJ4vCQukDejF5upMZp1U8PTYaSeiiiDlgD3cZIUdIec/edit#slide=id.g19d3cdb604b_1_76

• DM – Note that it’s not a pay for support agreement, but we give the highest priority for scientific involvement. The general pitch is “We're doing tons of great science, there’s lots of great people involved, you can become a partner to get these benefits and become involved”. So generally get them excited about the science and then point them to me and JE.

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Open Q&A