Dear Amber experts,
can I calculate and output the length of the translation vector obtained
from an rmsd command for a trajectory within cpptraj?
The fit command goes like:
rmsd TTT :1-50.C,CA,N savevectors combined vecsout vecall.dat
And thus, the file vecall.dat contains two sets of vectors, i.e. six
elements per line plus framenumber. Is there a possibility to write out
the lengths of those vectors?
(Of course, I can post-process the data, but I'm almost sure that
cpptraj contains the math-magic to do it itself ... However, I could not
find it in the manual.)
Best,
Anselm
Bioinformatik | NHR.FAU
Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Germany
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Received on Wed Oct 02 2024 - 04:30:02 PDT
