On Fri, 2014-06-27 at 11:09 -0400, Brian Radak wrote:
> If I understand correctly, these are multiple mdout files in sequence? The
> mdout_analyzer.py program is more modern and flexible than the old perl
> scripts and very good for multiple files. It stores and plots any and all
> fields in the mdout file (including the instantaneous temperature).
>
> It is worth mentioning that the program requires some additional 3rd party
> python modules that you may not already have installed (gtk or something).
> You can also write your own scripts using the modules in
> "$AMBERHOME/bin/mdoutanalyzer" if you are somewhat adept with python.
Just to supplement, instructions for using mdout_analyzer.py can be
found here: http://jswails.wikidot.com/helpful-scripts#toc8
Prerequisites are numpy, matplotlib, and Tkinter.
I believe process_mdout.perl can also take a number of mdout files as
well:
process_mdout.perl <mdout1> <mdout2> <mdout3> ...
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Jun 27 2014 - 09:00:02 PDT
