Abstract
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. 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.
Original language | English (US) |
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Pages (from-to) | 656-666 |
Number of pages | 11 |
Journal | Journal of Chemical Theory and Computation |
Volume | 2 |
Issue number | 3 |
DOIs | |
State | Published - 2006 |
Externally published | Yes |
ASJC Scopus subject areas
- Computer Science Applications
- Physical and Theoretical Chemistry