There are functions to compute rmsd (e.g. IMP.atom.get_rmsd()) but nothing currently to use it as a scoring function. I'd recommend writing a little restraint or pair score for that.

On Wed, Dec 11, 2013 at 8:27 AM, Davide Baù <davide.bau@gmail.com> wrote:

Hi,

is there a way of getting the RMSD between two set of particles (not atoms)?

I'd like to create a score based on the RMSD between two models in order to decide when to stop a Molecular Dynamics (or Brownian Dynamics) simulation.

Thanks,
Davide
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