The following deliverables are proposed:

  • A series of Standard Benchmark Reference Simulation examples with model protocols to illustrate techniques for both expert developers and novice users to test and develop their codes.
  • A series of test problems for developers to gauge transferability and how well force fields capture essential chemistry and physics to predict properties with the degree of accuracy required by industry using generic established simulation methods.
  • An online repository for simulation codes and simulation-related subroutines.
  • An online force field repository whereby forcefield developers submit their force fields to the repository in a flexible, extensible, generic format; forcefields in the repository are then available and can be retrieved in a file format appropriate for several of the most popular simulation codes.
  • An online database of simulation and related experimental results.
  • A periodic challenge (contest) to test and stimulate development of methods and force fields.
  • A set of standard criteria for journal articles that report simulation results and methods to enable archiving, quantification of uncertainty, reproducibility, and to maximize scientific leverage.
  • A flow chart/web-based tool for recommended methods (simulation and non-simulation) based on property, material and conditions.
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