Requesting multithreading/CPU support for ORCA calculations in Galaxy Europe for independent research on MCR enzyme inhibition

usegalaxy.org support
1

Hello Galaxy Europe team,

I’m conducting an independent research project focused on the inhibition of the MCR enzyme (mobilized colistin resistance), specifically targeting the F430 nickel cofactor. As part of this work, I’m parametrizing non-standard amino acids and building a complete active site model that could later be shared with the scientific community as a platform for virtual screening of inhibitors.

I’m currently using ORCA 6.1.0 within Galaxy Europe to perform geometry optimizations and frequency calculations. However, I’ve encountered a limitation: ORCA appears to require mpirun when %pal nprocs > 1 is used, which is not available in the current environment. This restricts me to single-threaded calculations, which is becoming a significant bottleneck for such a complex metalloprotein system.

Since I do not have access to institutional funding or computing infrastructure, Galaxy Europe is my only viable platform to carry out this research. I would deeply appreciate if:

  1. Multicore support (via %pal) could be enabled for ORCA, perhaps using the $GALAXY_SLOTS environment variable;
  2. Or, if a version of ORCA compiled without MPI but with OpenMP (multithreaded BLAS) could be made available.

This would dramatically improve the feasibility and impact of the project, which is being done completely independently and without external support.

Please let me know if I can assist with testing or provide additional technical details.

Thank you very much for your time and dedication to supporting open scientific research.

Best regards,
Fernando Narvaez
Independent Microbiologist
Santa Rosa de Cabal, Colombia.

2

Hi Fernando,

Could you link the ORCA tool that you’re using? I’m not familiar with it.

Thanks,

Simon

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4

Thank you, how are you running it in Galaxy? I’m not aware of an ORCA Galaxy tool