Study of ion transport in nanoporous silicates via the Weighted Histogram Analysis Method (WHAM)

Peter Kekenes-Huskey, California Institute of Technology

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WHAM, weighted histogram analysis method, is an intuitive and surprisingly accurate methodology for extracting work information from molecular dynamics. One advantage of this methodology is its foundation in umbrella sampling computations and ability to combine several simulations without worrying about overlap issues. This method, along with several other established protocols, was applied to driving solvated ions through a silicon dioxide pore.

Abstract Author(s): Peter Kekenes-Huskey and Paul Crozi