Microcanonical replica exchange molecular dynamics simulation of proteins
Document Type
Article
Publication Date
11-18-2009
Abstract
We present microcanonical replica exchange molecular dynamics simulations as an alternative to canonical ones. Its advantage is the easily tunable high acceptance rate for replica exchange. We present the theory, comment on its actual implementation, and demonstrate its application for a common test case, the trp-cage protein. © 2009 The American Physical Society.
Publication Title
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
Recommended Citation
Kar, P.,
Nadler, W.,
&
Hansmann, U.
(2009).
Microcanonical replica exchange molecular dynamics simulation of proteins.
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics,
80(5).
http://doi.org/10.1103/PhysRevE.80.056703
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10080
