Hey,
I am currently trying to find the easiest way of running a block averaging
analysis, similarly to what has been described in Annu Rep Comput Chem.
2009 January 1; 5: 23-48.
Basically, a very simple analysis where a trajectory with N=M*n shots is
split into M block segments of initial short lengths (n=1) and then an
average observable is calculated for increased block lengths. I'm guessing
this should be possible somehow without too much effort with cpptraj?
--
Best Regards,
*
Mathias Gruber*
PhD Student, Department of Physics,
*Technical University of Denmark*
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Received on Tue Oct 08 2013 - 06:30:04 PDT
