Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics
Minary P., Martyna GJ., Tuckerman ME.
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.