Our vision is that journal publications will report simulation results and methods according to established criteria to enable archiving, reproducibility, and maximize scientific leverage. These criteria will be established by a partnership of journal editors, developers, and industrial experts.
Identify key journals (completed)
Obtain buy-in to strategic plan by key journal editors.
Identify editors for each of the key journals
  • Contact the editors to inform them about what we are planning and ask about their existing criteria for simulation papers
  • Develop and vet criteria with users and developers of simulations and associated methods.
Beginning with the feedback from the editors, exisiting literature, and our own experiences, draft a strawman set of criteria
  • Solicit feedback on the strawman from practitioners
  • Revise the strawman based on feedback
  • Develop an agreement with journals to publicize validation criteria and to implement a policy for authors to adhere to these criteria prior to acceptance and publication of relevant articles in these journals.
Communicate the criteria to journal editors
  • Publish the criteria at
  • Develop a repository/database of refereed simulation results
  • Define more carefully what types of simulation results to be incorporated and criteria to judge validity of results
  • is an example of a simulation database
  • Provide framework for researchers to submit results (check with Tom Allison who is doing this for kinetics)
  • Monitor acceptance of criteria
Team Notes 
Validation items
  • The quality of the theory or model used: Explain clearly the assumptions used, how the results are obtained, and why the theory/model is appropriate.
  • The accuracy of the force field: Specify functional forms and parameters or provide a complete reference. Are their any tests, current or prior, that justify use of the force field?
  • Sampling, statistics, convergence: Specify all pertinent parameter values, explain how the sampling is done, provide an uncertainty analysis, and measures of convergence.
  • Is the software correct? Explain why the software used is appropriate for the problem.
  • Is the software used properly? Discuss/provide checks for physically consistent/sensible outputs.  Are the parameters sensible? Are there any unphysical correlations? 
Subscribe to Comments for "Literature"