| Literature DB >> 16238371 |
Johannes Kästner1, Walter Thiel.
Abstract
We present a method to analyze biased molecular-dynamics and Monte Carlo simulations, also known as umbrella sampling. In the limiting case of a strong bias, this method is equivalent to thermodynamic integration. It employs only quantities with easily controllable equilibration and greatly reduces the statistical errors compared to the standard weighted histogram analysis method. We show the success of our approach for two examples, one analytic function, and one biological system.Year: 2005 PMID: 16238371 DOI: 10.1063/1.2052648
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488