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ClassicRelax with ligand

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ClassicRelax with ligand

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,

Mon, 2010-09-27 07:55
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?
Wed, 2010-10-27 06:41