COVID (GPU, core22 0.0.11) projects 13418-9 to FAH

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COVID (GPU, core22 0.0.11) projects 13418-9 to FAH

Postby JohnChodera » Sat Jul 18, 2020 6:10 am

We're soon releasing projects the next projects in the 134xx relative alchemical free energy calculation series supporting the COVID Moonshot ( 13418-9

13418 will be a bigger (~80K atoms) system modeling protein-inhibitor interactions on a series of benchmark systems (for assessing expected accuracy) and SARS-CoV-2 Mpro, restricted to large GPUs

13419 will be a smaller (~4K atoms) system modeling the solvated inhibitors, restricted to smaller GPUs

We'll see and analyze any failures that end up being uploaded to our work servers, but if something fails in some unexpected way and is NOT uploaded, we'd love to hear about it!

We're consistently trying to make improvements in both the core and our preparation and quality control process to minimize failed WUs, but some rate of failures will be inevitable. We're still getting useful data, however.

Thanks so much for your patients with us!

~ John Chodera // MSKCC
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