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Version 1.2
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@davidlmobley davidlmobley released this 18 Oct 22:13
· 519 commits to master since this release
1.2
91f9c9d

Adds files for host-guest SAMPLing challenge, which focuses on three guests in two hosts, as well as documentation detailing the SAMPLing challenge. The intention of this portion of the challenge is for participants to run exactly the same small number of systems and to converge computed free energies very well, then to cross-compare results (including efficiency metrics and apparent convergence) across different packages/codes/methods, as detailed in the README.md.

This release:

  • Adds SAMPLing challenge inputs
  • Adds draft submission files for host-guest predictions in host_guest(hostname)AndGuests directories
  • Add discussion of SAMPLing challenge inputs
  • Improves clarity of some points of documentation
  • Updates the discussion of the physical property challenge to reflect the current status
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