ClassicRelax with ligand

Member Site Forums PyRosetta PyRosetta – General ClassicRelax with ligand

  • This topic has 1 reply, 2 voices, and was last updated 14 years ago by Anonymous.
Viewing 1 reply thread
  • Author
    Posts
    • #677
      Anonymous

        Hi all,

        I am running the ClassicRelax protocol for refining a protein structure with a bound ligand. Some atoms of the ligand remain fixed and only some dihedral rotations are obtained.

        Is there any way to allow the ligand to perform a rigid-body motion under the ClassicRelax protocol? I know that for a standard minimization one can allow rigid-body motions with movemap.set_jump(1,True). The problem is that under the ClassicRelax protocol I do not know how to introduce this degree of freedom.

        Thanks in advance,
        S

      • #4648
        Anonymous

          There may be a set_movemap function for the ClassicRelax object which allows you to set your own movemap for these purposes. Have you tried that?

      Viewing 1 reply thread
      • You must be logged in to reply to this topic.