Dear experts,
I've a quick question regarding the rotation matrix output from "rotate"
(in cpptraj) after a rmsd fit via, more specifically the Name[T] value:
Is Name[T] the total rotation angle, i.e. the angle between the
coordinate vectors of the original and the rotated position?
I'm asking, because all Name[T] values are positive in my analysis,
while the three individual components have varying signs.
# Cpptraj analysis:
# Obtain the rotation matrix for each trajectory structure
# Four rotation angles are written to file:
# Rot[TX], Rot[TY], Rot[TZ], and Rot[T].
rmsd TTT savematrices savevectors combined
rotate calcfrom TTT[RM] name Rot out rotation-table.dat
#
Best regards,
Anselm
Bioinformatik | NHR.FAU
Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Germany
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Received on Tue Jan 07 2025 - 09:30:02 PST
