Velocity scaling for optimizing replica exchange molecular dynamics
Document Type
Article
Publication Date
1-28-2011
Abstract
We discuss the use of velocity rescaling for generating rejection-free exchange moves in replica exchange molecular dynamics. We test the efficiency of this approach for a common test case, the trp-cage protein. Advantages and limitations of the approach are discussed and possible extensions outlined. © 2011 American Institute of Physics.
Publication Title
Journal of Chemical Physics
Recommended Citation
Kouza, M.,
&
Hansmann, U.
(2011).
Velocity scaling for optimizing replica exchange molecular dynamics.
Journal of Chemical Physics,
134(4).
http://doi.org/10.1063/1.3533236
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/8910