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

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