Current Focus

To be determined

Other Goals

Educate ourselves regarding other previous and on-going efforts that are similar to ours. (completed)

Obtain buy-in to strategic plan by key stakeholders. (completed)

Develop a test set of properties and molecules to bracket range of nonbonded interactions, i.e. increasingly polar, polarizable, hydrogen bonding donors and acceptors, ionic systems, increasing electrolyte concentration, pH, etc.

Choose a test molecule on which to run the entire range of methods, from the quantum to classical to continuum to empirical, to serve as a benchmark and reference and to serve as a model to design an interface framework and proof-of-concept demonstration.

Delineate all of the characteristics required to specify a force field (e.g., functional forms, combining rules, treatment of electrostatics, etc.). Identify/define a standard reference format for force fields to encourage formation of a publicly-accessible force field repository.

Complete (1) high-level design of interface to database and reference simulations, and (2) delineate the type of tools needed to enable users and developers to test and assess reliability and transferability of force fields and interpret results. Note: the team felt it was not practical to test all force fields developed into the future on all classess of molecules and properties, but that our role should be to provide the test framework, standards, and tools to enable users to test force fields and interpret results.

Create a database of force fields, populating for each one the characteristics identified.

Identify and publicize industrially-relevant classes of chemistries requiring improved descriptions and different formalisms and potential functions and make these assessments available via the web. Develop a sicklist and archive of known problems.

Lobby the community and journals to report the sensitivity of their results to parameters used when reporting new force fields. The goal is to include parameter sensitivity for every force field in the database.

Develop 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 reliability required by industry using generic established simulation methods. Need a systematic way for developers and users to quantify uncertainty. (Note: reliability replaced accuracy. Absolute statement of accuracy requirements is difficult because every case is different.)

Develop an online forcefield repository/tool 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. Include a mechanism for user comments or ratings, as well as an indication of how many times each force field has been cited in the literature.