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
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 > _______________________________________________ > IMP-dev mailing list > IMP-dev@salilab.org > https://salilab.org/mailman/listinfo/imp-dev >
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Daniel Russel -
Davide Baù