Resolution exchange simulation with incremental coarsening
生物物理
2007-05-23 v2 化学物理
摘要
We previously developed an algorithm, called resolution exchange, which improves canonical sampling of atomic resolution models by swapping conformations between high- and low-resolution simulations[1]. Here, we demonstrate a generally applicable incremental coarsening procedure and apply the algorithm to a larger peptide, met-enkephalin. In addition, we demonstrate a combination of resolution and temperature exchange, in which the coarser simulations are also at elevated temperatures. Both simulations are implemented in a ``top-down'' mode, to allow efficient allocation of CPU time among the different replicas.
引用
@article{arxiv.physics/0601093,
title = {Resolution exchange simulation with incremental coarsening},
author = {Edward Lyman and Daniel M. Zuckerman},
journal= {arXiv preprint arXiv:physics/0601093},
year = {2007}
}