Hello,
I was wondering if someone tell me how I can measure the rotation of the center of mass(COM) of a group of atoms, I know there is an option to measure the linear movement, but is there anything for rotation?
Meysam
Rotation of the center of mass with respect to…, what, a point in space?, a certain axis?
Carlos
I think it obvious. The rotation around primary axes.
Meysam
Actually not. The COM is used as the origin for such a coordinate system and thus the rotation of a point with respect to itself is an ILL POSTED problem. What you MIGHT be trying to express is the rotation of the atoms
with respect to the COM in the rigid-body approximation (or something along those lines)
Carlos
Yes. I want to calculate the rotation of atoms around their center of mass.
Yes. I want to calculate the rotation of atoms around their center of mass.
then check out the inertia() function that can be used with an equal
style variable.
or the inertia/molecule compute.
axel
Well defined questions == fast & precise answers
Carlos