This workshop (additional information) is intended to initiate a programmatic effort directed at stimulating further research in the development and validation of force fields and methods for molecular simulation. This goal is well aligned with the recommendations set forth in the Technology Vision 2020 exercise and the subsequent Technology Roadmap for Computational Chemistry. The format of the workshop will consist of presentations in which speakers from industry and academia will identify the properties and compounds of interest and explain the methodologies and force fields that can be used in evaluating these properties. Following the presentations in each session, the speakers and participants will organize into breakout sessions to discuss specific issues. It would be most be helpful if the speakers direct their talks to stimulate discussion on the session topics and to facilitate the process of making specific recommendations as to the most appropriate methods and force fields for each of the properties of interest.
In the future, we anticipate offering tutorials on methods, sponsoring open competitions where method developers and practitioners will be encouraged to present results obtained from simulations on a predetermined set of properties and molecular fluids, and organizing a consortium in which the members will work with commercial and academic software developers to make simulation methodologies more widely available.