[AMBER] Meltcurve cpptraj

From: Andreas Tosstorff <andreas.tosstorff.cup.uni-muenchen.de>
Date: Fri, 22 Dec 2017 11:17:26 +0100

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]
        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
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



Thanks for your help!


M.Sc. Andreas Tosstorff
Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
Department Pharmazie
LMU München
Butenandtstr. 5-13 ( Haus B)
81377 München
Tel.: +49 89 2180 77059
AMBER mailing list
Received on Fri Dec 22 2017 - 02:30:02 PST
Custom Search