Hi,
You're not doing anything wrong; it's a minor bug (or undocumented
feature depending on how you look at it!). The data set legend in
'atomicfluct'/'rmsf' was always being overwritten. However, the
results themselves are fine. If you're interested, I just fixed this
behavior in the GitHub version: https://github.com/Amber-MD/cpptraj
-Dan
On Tue, Jan 17, 2017 at 6:08 PM, Hirdesh Kumar <hirdesh.iitd.gmail.com> wrote:
> Hi,
> I am trying to calculate rmsf values for 2 monomers and want to save output
> in a single file. I followed following script:
>
>
> cpptraj $top <<EOF
> parm $top
> trajin $nc
> reference ../*-nowat.rst
> rms reference .CA
> atomicfluct chainI out RMSF-disul-aMD.dat :1-162.CA byres
> atomicfluct chainII out RMSF-disul-aMD.dat :163-324.CA byres
>
> EOF
>
> I got an output file but the title of both columns are identical:
> "AtomicFlx" although I mentioned chainI and chainII in the input script.
>
> What m i doing wrong ?
> **
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--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Fri Jan 20 2017 - 14:00:03 PST
