On 21/10/11 05:31, Debreczeni, Judit wrote:
IIUC, you would like to keep the distance between the ring plane and
the Ru fixed and allow the ring to rotate freely.
I would define bond length restraints between each of the ring atoms
and Ru (I suspect that these distances will be the same for each atom
pair) -- the ring will rotate freely if no torsion or angle restraints
are defined between the ring and the metal, i.e. no need to define the
imaginary axis. (Bond, angle and planar restraints for the ring itself
will still have to be defined to keep it in a decent shape, needless
to say.)
I would personally edit the restraints file by hand, but you might
wish to try JLigand -- the tool of choice for metal containing ligands.
I agree with that.
Just to say that Coot (seeing as you mentioned it), as yet, does not
deal with cross-compound torsion manipulation. Sorry about that.
Having said that, as Judit suggests, it is not obvious that you need it.
Paul.
