Hi all,
I am trying to use cpptraj on a set of T-REMD trajectories. I have a
traectory for each temperature and now I want to calculate a number of
properties for each temperature, such as e.g. average surface area of
the protein.
My cpptraj input looks like this:
parm HYN.strip.parm7
trajin remdfull.temp.strip.nc.1
trajin remdfull.temp.strip.nc.2
trajin remdfull.temp.strip.nc.3
...
trajin remdfull.temp.strip.nc.63
strip .Cl-
autoimage
surf HYN_surf :4-284 out HYN_surf.dat
avg HYN_surf out HYN_surf_avg.dat
run
quit
However this results in just one average surface over all temperatrures.
What's the easiest way to treat each trajectory seperately?
Thanks a lot 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 Mon Dec 18 2017 - 02:30:02 PST
