Hi,
Just specify that you want to use column 2 of each data set, e.g.
meltcurve avg_rms_dom1.dat.0:2 ...
etc.
-Dan
PS - Two more things that may make life easier. First, you can give
data sets you read in a new (shorter) name which can make referring to
them easier:
readdata avg_rms_dom1.dat.0 name Avg0
Second (and minor), currently cpptraj will only recognize the first
column as containing X values for the other data sets if the column is
labeled "#Frame" - otherwise you can specify the column containing X
values with 'index':
readdata avg_rms_dom1.dat.0 name Avg0 index 1
Hope this helps,
-Dan
On Fri, Dec 22, 2017 at 5:17 AM, Andreas Tosstorff
<andreas.tosstorff.cup.uni-muenchen.de> wrote:
> Hi all,
>
> I want to use the meltcurve command in cpptraj. I have a set of RMSD
> values for each trajectory from an REMD run. My idea is to pass the
> average of each of these RMSD to meltcurve. However when I pass the
> average, it seems that it also takes the sd, ymax... columns into
> account resulting into nonsense output. Is there a way to read in only a
> certain column from the average output?
>
> The average output looks like this:
>
> #Set AVERAGE_01074[avg] AVERAGE_01074[sd] AVERAGE_01074[ymin]
> AVERAGE_01074[ymax] AVERAGE_01074[yminidx] AVERAGE_01074[ymaxidx]
> AVERAGE_01074[names]
> 1 6.804 1.719 0
> 12.06 1 4623 "RMSD_00001%6"
>
> This is what my input looks like:
>
> readdata ../RMSD/rms_dom1.dat.0
> avg rms_dom1.dat.0 out avg_rms_dom1.dat.0
> ...
> readdata ../RMSD/rms_dom1.dat.61
> avg rms_dom1.dat.61 out avg_rms_dom1.dat.61
> readdata ../RMSD/rms_dom1.dat.62
> avg rms_dom1.dat.62 out avg_rms_dom1.dat.62
> readdata ../RMSD/rms_dom1.dat.63
> avg rms_dom1.dat.63 out avg_rms_dom1.dat.63
> run
> readdata avg_rms_dom1.dat.0
> readdata avg_rms_dom1.dat.1
> readdata avg_rms_dom1.dat.2
> readdata avg_rms_dom1.dat.3
> ...
> readdata avg_rms_dom1.dat.62
> readdata avg_rms_dom1.dat.63
> meltcurve avg_rms_dom1.dat.0 avg_rms_dom1.dat.1 avg_rms_dom1.dat.2 ...
> avg_rms_dom1.dat.63 out meltcurve_dom1.dat cut 2.000000
>
> run
>
> quit
>
>
> Thanks for your help!
>
>
> Andreas
>
> --
> M.Sc. Andreas Tosstorff
> Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
> Department Pharmazie
> LMU München
> Butenandtstr. 5-13 ( Haus B)
> 81377 München
> Germany
> Tel.: +49 89 2180 77059
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
-------------------------
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 Dec 22 2017 - 06:00:03 PST
