On Mon, Jul 8, 2013 at 6:13 PM, Hunter Brown <bassoongoon.earthlink.net>wrote:
> Hello. Just a quick question. Could someone point me in the direction of
> where to find the units of the numbers in the summary files produced by
> process_mdout.perl. My summary.EPTOT file, seems to have time units of
> picoseconds, and I am not sure what the potential energy units are, but I
> am pretty sure they are NOT kcal/mol. Anyways, some guidance would be
> helpful. I am trying to figure out what how I should label my graphs in
> gnuplot!
>
The energies _are_ kcal/mol.
Unrelated note: there's another script, MdoutAnalyzer.py, that is a bit
more sophisticated in terms of extracting and plotting data. It lets you
easily select the data you want to plot and plot it directly with a single
click. It also allows you to do some manipulations, like histograms, KDEs,
autocorrelations, etc (and it will also print out a time series dump like
process_mdout.pl does).
It requires a couple extra packages (Tkinter, numpy, and matplotlib -- all
available through your package manager as described on my wiki:
http://jswails1.wikidot.com). In case you were interested.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Jul 08 2013 - 16:00:03 PDT
