Optimizing replica exchange moves for molecular dynamics.
We sketch the statistical physics framework of the replica exchange technique when applied to molecular dynamics simulations. In particular, we draw attention to generalized move sets that allow a variety of optimizations as well as new applications of the method.
Nadler
Walter
W
John-von-Neumann Institute for Computing, Forschungszentrum Jülich, D-52425 Jülich, Germany. wnadler@mtu.edu
Hansmann
Ulrich H E
UH