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SAMPLing - Overview

Challenge timeframe: Aug 23, 2017 to Jan 19, 2018


The SAMPL6 host-guest SAMPLing challenge focuses on evaluating computational methods on how efficiently their calculations approach well-converged reference results generated by the organizers. Reference calculations will be performed by Andrea Rizzi (Chodera lab) who will also provide input files for a variety of simulation packages. The likely launch timescale for this is mid-September.

We welcome suggestions for metrics, requests for how many (and which) host-guest systems to include in the challenge (one possibility is to use one each from CB7 and OA; another is to include all systems), etc. Please use the issue tracker on the SAMPL6 GitHub for discussion, especially here.

Potential metrics include:

  • Wallclock time
  • Total computer time used
  • Number of energy evaluations
  • and likely others

SAMPLing - Data Download

Challenge timeframe: Aug 23, 2017 to Jan 19, 2018


See github.com/mobleylab/SAMPL6 (09/20/2017 to 01/15/2018)
Please first

SAMPLing - Protocols

Challenge timeframe: Aug 23, 2017 to Jan 19, 2018


Please join the challenge and .

SAMPLing - Submissions

Challenge timeframe: Aug 23, 2017 to Jan 19, 2018


Please join the challenge and .

SAMPLing - Evaluation Results

Challenge timeframe: Aug 23, 2017 to Jan 19, 2018


Evaluation Results

Evaluation results are not available yet.
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