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  · Hessian Proj. CG
  · Decimation CG
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Coarse-grain: projection of Hessian on CA/P atoms

Here we project the Hessian of the classical ENM of an all-atoms model into a CA-only (proteins) or P-only (nucleic acids) ENM model. This redefines the elastic constants between the remaining atoms.
Then the Normal Modes are calculated, with the new Hessian.


Reference
Article

Your email adress: (Recommended, for notification)


Job title: (Recommendend, but only alphanumerical characters - no space)


PDB file to be projected Ex: Example


Cutoff for neighbours definition in ENM (Å):

Number of Modes to calculate:

Rmsd for output Trajectory (Å):


Input data formats

  • The job title is just for your own identification, but note that it will show up in the public job queue (but your results will not be public).

  • The coordinate file should be in PDB format, with only a single structure (no multiple models). Atoms marked with alternate residue conformation flags will be removed. Heteroatoms (HETATM) will be copied to the output file.




  Marc Delarue http://lorentz.dynstr.pasteur.fr
Page last modified 15:36 May 08, 2017.