I-H-1 Generalized-Ensemble Monte Carlo Method for Systems with Rough Energy Landscape

Ulrich H. E. HANSMANN and Yuko OKAMOTO

[Phys. Rev. E 56, 2228 (1997)]

We present a novel Monte Carlo algorithm which enhances equilibrization of low-temperature simulations and allows sampling of configurations over a large range of energies. The method is based on a non-Boltzmann probability weight factor and is another version of the so-called generalized-ensemble techniques. The effectiveness of the new approach is demonstrated for the system of a small peptide, an example of a frustrated system with a rugged energy landscape.


back to CONTENTS of Research Activities I