Generate centroid trajectory from a set of beads trajectories

[Kris Mu]

Dear all,

I forgot to output the centroid trajectory in the input files so now I only have beads positions. Is there any tools or ideas can help me?

Thank you and best regards,

Kris

[Michele Ceriotti]

You can easily write a post-processing script, but look into the i-pi-contract-trajectory tool - haven't used it in years but it's supposed to do exactly this.

Best,

Michele