Attendees

• TomG, Zach, Eric, Elaine, Greg, TomF, Scooter

December 1, 2022

Agenda

• Elaine presenting, work in progress
• New hardware
• New hire requirements
• ChimeraX 1.5 release progress
• Review Action Items listed below

Discussion Notes

• Chimera Opal web services
  • Wynton will be updated from CentOS 7 to Rocky 8 in Spring 2023
  • Chimera web services use Opal which will be discontinued
  • Eric will look at whether Chimera could use the new ChimeraX web services
  • Some Chimera web services are not available in ChimeraX (SAXS, ...)
  • Wynton OS update will coincide with facilities management work on server room, not yet scheduled.

• New four A40 GPU computer
  • Scooter says it has not been ordered yet
  • Should it be a shared Wynton resource?
  • TomG says probably ChimeraX will not be running AlphaFold service on big proteins, runs take too long, 20 hours.
  • Using the new machine for ChimeraX machine learning development, is much easier with root access.
  • Further discussion needed to see if we should get this computer and how we will use it.
  • Scooter says we have about 1 year to spend surplus grant funds.

• Work from home
  • Scooter suggests in January we discuss adding a second week day where lab members go to Mission Bay.
  • TomG suggests we lose out on in-person collaboration opportunities with everyone working from home.

• Elaine, work in progress
  • TODO: Add link to slides.
  • New documented features
  • New MOLEonline tutorial
  • ChimeraX and Chimera licensing

• R01 final report
  • The last annual report for previous R01 grant due soon
  • Tom Ferrin may ask for impact numbers, e.g. citations

• RCSB mmCIF stylized format
  • MolStar web viewer at RCSB exports mmCIF files that won't open in ChimeraX because not using fixed field widths.
  • RCSB says not to depend on fixed field widths.
  • Greg is asking RCSB to stick to fixed widths.

Action Items

• Clean up VirtualHosts on our web servers -- Greg/Scooter
• Document new vpn setup on Linux -- Scooter
• Audit followup -- Scooter