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满满的大甜包,温度有点高
[GPU] PROJ13430-7 (OpenMM 22) for BETA testing[size=1.3em]We're now testing GPU (core22) projects 13430-7. These simulations are X-ray structures collected from the COVID Moonshot (http://covid.ai/postera) that will help us pick better starting structures for the COVID Moonshot weekly sprints (https://foldingathome.org/2020/07/28/introducing-covid-moonshot-weekly-sprints-help-us-discover-a-new-therapy).
These are normal simulations, rather than free energy calculations, so they should not have the same problems that we faced earlier with 1342x projects, but please do report unexpected issues!
Project summary:
CODE: SELECT ALL13430 : apo Mpro monomer His41(0) Cys145(0)
13431 : apo Mpro monomer His41(+) Cys145(-)
13432 : holo Mpro monomer His41(0) Cys145(0)
13433 : holo Mpro monomer His41(+) Cys145(-)
13434 : apo Mpro dimer His41(0) Cys145(0)
13435 : apo Mpro dimer His41(+) Cys145(-)
13436 : holo Mpro dimer His41(0) Cys145(0)
13437 : holo Mpro dimer His41(+) Cys145(-)
~ John Chodera // MSKCC
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