Accelerated entropy estimates with accelerated dynamics

作者:Minh David D L*; Hamelberg Donald; McCammon Andrew
来源:Journal of Chemical Physics, 2007, 127(15): 154105.
DOI:10.1063/1.2794754

摘要

Accelerated dynamics is applied to entropy calculations on a set of toy and molecular systems and is found to enhance the rate of convergence.

  • 出版日期2007-10-21