Abstract
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 language | English (US) |
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Pages (from-to) | 2510-2526 |
Number of pages | 17 |
Journal | Journal of Chemical Physics |
Volume | 118 |
Issue number | 6 |
DOIs | |
State | Published - Feb 8 2003 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry