[gmx-users] time-block analysis

leila karami karami.leila1 at gmail.com
Wed Oct 31 15:51:03 CET 2012

Dear Chris

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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