I just tried your suggestion, and it seems to work satisfactorily. Great. Many thanks.
best, reyhan ________________________________ From: Paul Emsley <[email protected]> To: [email protected] Sent: Friday, 21 October 2011, 18:10 Subject: Re: [ccp4bb] Sketcher problem 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.
