[gmx-users] time-block analysis

Christopher Neale chris.neale at mail.utoronto.ca
Wed Oct 31 16:14:39 CET 2012

Leila, I provided 2 good references to answer your question earlier. If you can't be bothered to read about it,
then the answer is yes, it is a good method.

Looking at your other questions, I think that it is time for you to look at those references and learn more about
block averaging and convergence in general.


-- original message --

Thanks for your quick reply.

You did not answer me (is block averaging good way for investigation of the
simulation convergence?)

Based on your example (histogram of the distribution of a dihedral angle),
if I want to investigate convergence of RMSD, Figure 1 is RMSD vs time. But
I dont know about Figure S1. what parameter vs what parameter (RMSD vs
what)? Please describe more.

If the value of [rms (quantity)/quantity] be less than 10 exp (-3), can I
use that as convergence criterion? (for example, quantity= potential energy)

Best regards

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