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Novel, new, isokinetic ensemble molecular dynamics algorithms were developed and applied to enhance the efficiency of both biophysical and path integral MD studies. The methods were shown to give enhanced equilibration and sampling efficiency compared to the NHC approach in both path integral MD and biophysical MD calculations.

Original publication

DOI

10.1063/1.1534582

Type

Journal article

Journal

Journal of Chemical Physics

Publication Date

08/02/2003

Volume

118

Pages

2510 - 2526