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@TECHREPORT{OCais:889105,
      author       = {O'Cais, Alan and Bialczak, Milosz and Swenson, David and
                      Uchronsk, Mariusz and Wlodarczyk, Adam},
      title        = {{I}ntelligent {HTC} for {C}ommittor {A}nalysis},
      volume       = {297},
      number       = {PRACE WP297},
      reportid     = {FZJ-2021-00035, PRACE WP297},
      series       = {PRACE White Paper},
      pages        = {8 p.},
      year         = {2020},
      abstract     = {Committor analysis is a powerful, but computationally
                      expensive, tool to study reaction mechanisms in complex
                      systems. The committor can also be used to generate initial
                      trajectories for transition path sampling, a less-expensive
                      technique to study reaction mechanisms. The main goal of the
                      project was to facilitate an implementation of committor
                      analysis in the software application OpenPathSampling
                      (http://openpathsampling.org/) that is performance portable
                      across a range of HPC hardware and hosting sites. We do this
                      by the use of hardware-enabled MD engines in
                      OpenPathSampling coupled with a custom library extension to
                      the data analytics framework Dask (https://dask.org/) that
                      allows for the execution of MPI-enabled tasks in a steerable
                      High Throughput Computing workflow. The software developed
                      here is being used to generate initial trajectories to study
                      a conformational change in the main protease of the
                      SARS-CoV-2 virus, which causes COVID-19. This conformational
                      change may regulate the accessibility of the active site of
                      the main protease, and a better understanding of its
                      mechanism could aid drug design.},
      cin          = {JSC},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511) / E-CAM - An e-infrastructure for software,
                      training and consultancy in simulation and modelling
                      (676531) / PRACE CoE Allocation E-CAM $(prcoe02_20181001)$},
      pid          = {G:(DE-HGF)POF3-511 / G:(EU-Grant)676531 /
                      $G:(DE-Juel1)prcoe02_20181001$},
      typ          = {PUB:(DE-HGF)3 / PUB:(DE-HGF)15},
      doi          = {10.5281/ZENODO.4382017},
      url          = {https://juser.fz-juelich.de/record/889105},
}