[gmx-users] Block average RMSD using g_analyze

Anirban reach.anirban.ghosh at gmail.com
Mon Apr 22 12:00:22 CEST 2013


In order to see the convergence of a trajectory I am trying to calculate
the RMSD error estimate using block averaging method which is implemented
using g_analyze with -ee option. In it can I manually provide the block
size or is it calculated based on the total simulation time? Another thing,
is this method same as the block average RMSD method outlined by Alan
Grossfield in JCTC 2011:7;2464-2472, in order to test convergence of a
Any suggestion is welcome.



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