Dennis M. Newns, Bruce G. Elmegreen, et al.
Advanced Materials
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.
Dennis M. Newns, Bruce G. Elmegreen, et al.
Advanced Materials
Peter Mináry, Mark E. Tuckerman, et al.
Journal of Chemical Physics
Jenhao Hsiao, Glenn J. Martyna, et al.
Physical Review Letters
Peter Mináry, Joseph A. Morrone, et al.
Journal of Chemical Physics