[AMBER] "After the fact" lifetime analysis with CPPTRAJ

From: Gustaf Olsson <gustaf.olsson.lnu.se>
Date: Fri, 28 Aug 2020 12:11:52 +0000

So, turns out that after running a large set of HBOND analyses using cpptraj I find myself with some missing lifetime analyses output files.

I have the avgout files and they seem to be correct. I have the series data saved and it is present and has content. Now, I am just missing the actual lifetime analyses output files.

Roughly my input:

   hbond S1 series out series.dat \
   donormask :X.O donorhmask :X.H \
   acceptormask :Y.O \
   avgout average.dat nointramol
   runanalysis lifetime S1[solutehb] out lifetime.dat

I am, according to above, missing the “lifetime.dat” files for some runs.

My question is this, can I run the “runanalysis lifetime” part again using the saved S1 set (series.dat) somehow, not having to rerun the entire analysis. If so, what would the input for such analysis look like?

Best regards
// Gustaf
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Received on Fri Aug 28 2020 - 05:30:02 PDT
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