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
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Received on Fri Dec 22 2017 - 02:30:02 PST
