In the meantime, you can compact the line by replacing "external" with "exte" and "residue" with "resi". Not a general solution, but may help in the short term.
Regards, Rob On 29 Nov 2012, at 11:10, Garib N Murshudov wrote: > Yes, it can be done. I may be able to do it soon. I have to find a better > delimiter, + may not be good becuase it may be part of atom names. > Another way would be: if you have more than 10-15 atoms then you can divide > planes into several overlapping planes > And yet another way (perhaps better way for large planes): describe planes > with all possible local torsion angles with 0 or 180 degree target. > > > regards > Garib > > > On 29 Nov 2012, at 10:36, andrea.p...@unina.it wrote: > >> Thank you very much to all of you for your replies. >> The external restraints mechanism works perfectly as far as you do not >> exceed 468 characters in a string. If one wants to restraint more than let's >> say 15 atoms it is not feasible! >> >> Is it possible to list the atoms in a more compact way? I have in mind >> something like: >> first atom CA chain A residue 25 next atom CB+C+O+X1+X2 chain B residue 50 >> or something similar. >> >> Thank you again for your help. >> >> Andrea >> >> >> >> Quoting Garib N Murshudov <ga...@mrc-lmb.cam.ac.uk>: >> >>> Dear Andrea >>> >>> There are two ways as they were mentioned by Tim and Ian: >>> 1) Using external restraints mechanism. You define something like (it is an >>> example): >>> >>> external plane first atom CA chain A residue 25 next atom CB chain B >>> residue 50 next atom OG chain B residue 100 next atom CC chain C residue 2 >>> sigma 0.02 >>> >>> You need to add one line per plane. It is better to define these restraints >>> in a file and then read in external keywords part of the refmac5 interface >>> of ccp4i >>> >>> 2) Define link and use planes there. Links are defined for pairs of >>> residues. The best way of defining links is using JLigand that can be >>> downloaded from (it should be available from ccp4 6.3 also): >>> >>> http://www.ysbl.york.ac.uk/mxstat/JLigand/index.html >>> >>> there are very good tutorials written by Andrey Lebedev for new ligands as >>> well as how to define links and use them in refmac >>> >>> regards >>> Garib >>> >>> >>> On 28 Nov 2012, at 07:03, Andrea Pica wrote: >>> >>>> Hi everybody! >>>> >>>> Is there a simple way in REFMAC to restraints a group of atoms belonging >>>> to different residues to lay on a plane? Of course I would like to set the >>>> sigma! >>>> >>>> Do I have to add any line in the PDB header? Is it that simple? >>>> >>>> Thank you very much! >>>> >>>> Andrea >>>> >>>> >>>> Andrea Pica, Ph.D. student >>>> University of Naples "Federico II" >>>> Department of Chemical Sciences - Room 1N-04 >>>> Complesso Universitario Monte S. Angelo >>>> Via Cintia >>>> I-80126 Naples - Italy >>>> Phone 39-081 674269 >>>> Fax 39-081 674090 >>> >>> Dr Garib N Murshudov >>> Group Leader, MRC Laboratory of Molecular Biology >>> Hills Road >>> Cambridge >>> CB2 0QH UK >>> Email: ga...@mrc-lmb.cam.ac.uk >>> Web http://www.mrc-lmb.cam.ac.uk >>> >>> >>> >>> >>> >> >> >> >> Andrea Pica, Ph.D. student >> University of Naples "Federico II" >> Department of Chemical Sciences - Room 1N-04 >> Complesso Universitario Monte S. Angelo >> Via Cintia >> I-80126 Naples - Italy >> Phone 39-081 674269 >> Fax 39-081 674090 >> > > Dr Garib N Murshudov > Group Leader, MRC Laboratory of Molecular Biology > Hills Road > Cambridge > CB2 0QH UK > Email: ga...@mrc-lmb.cam.ac.uk > Web http://www.mrc-lmb.cam.ac.uk > > > >
