Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 124, Issue 5, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2166393
Keywords
-
Funding
- NIGMS NIH HHS [R01GM62868] Funding Source: Medline
Ask authors/readers for more resources
Markov state models are kinetic models built from the dynamics of molecular simulation trajectories by grouping similar configurations into states and examining the transition probabilities between states. Here we present a procedure for validating the underlying Markov assumption in Markov state models based on information theory using Shannon's entropy. This entropy method is applied to a simple system and is compared with the previous eigenvalue method. The entropy method also provides a way to identify states that are least Markovian, which can then be divided into finer states to improve the model. (c) 2006 American Institute of Physics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available