Pull-out of CNT

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1

I’m applying (fix move) to a CNT to pull it out from a matrix. How can i obtain the force of pulling out caused by the (fix move)?

Thanks

2

I'm applying (fix move) to a CNT to pull it out from a matrix. How can i
obtain the force of pulling out caused by the (fix move)?

fix move doesn't cause any force, it just moves the atoms.
but you can define an equal style variable for the same group that
being pulled and compute the center of mass force.

if you want to properly do steered MD (since that is what you seem to
be doing), you can use either fix colvars or fix smd.

axel.

3

Thanks Dr. Axel

If i used (fix smd), I think i should apply an ensemble like (fix nvt) to update atoms positions. Is that right?

4

Thanks Dr. Axel
If i used (fix smd), I think i should apply an ensemble like (fix nvt) to
update atoms positions. Is that right?

fix smd adds forces. if you want atoms to move according to the
forces, you need to time integrate them. this is basic MD stuff.