On Tue, Jun 21, 2016, Ruth Helena Tichauer wrote:
>
> When analysing my output files with the script “process_mdout.perl”, I
> find that it is not retrieving the density, nor the volume, of my system
> as both summary.DENSITY and summary.VOLUME files only contain the time
> elapsed. Am I using an “old” version? You can find it in attachements.
First, try process_mdout.perl on a sample mdout file like this one:
$AMBERHOME/test/ubiquitin/mdout.ubiquitin.save.
Second, as a sanity check, make sure you actually have Density and VOLUME
lines in your mdout file.
...good luck...dac
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Received on Tue Jun 21 2016 - 10:30:03 PDT
