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Benchmark Data and Non-Simulation Predictive Methods

Submitted by site admin on Tue, 2007-09-04 19:13.

Description

Our vision is that prediction methods will be an important part of the industrial toolbox for property prediction and will be used in conjunction with Simulation methods to solve important industrial problems. Innovative predictive methods must be encouraged, and established methods must be improved. Simulation methods will be routinely and effectively used for validation of these predictive methods.

Definition of non-simulation methods

any method which does not neatly fit into the definition of molecular simulation (MS):

Molecular simulation refers to any method that generates a trajectory through phase space for the system of interest by executing a series of deterministic and/or stochastic steps that obey the thermodynamic constraints. (Ilja Siepmann, 2006)


Leader
Dan Friend, NIST

Team Members
Fiona Case (Case Scientific), Dan Friend (NIST), Jim Olson (Dow Chemical), Martin Schiller (DuPont)

Goals
link


Other Resources
(Collection of Links)


Team Notes
(A place to deposit and share preliminary ideas and findings)