External distance restraints have type type 0 - replace what is generated by refmac type 1 - use if there is no restraint for this type. Only one restraint per atom pair type 2 - there may be many restraints per atom pair. Refmac will choose the restraint that is the closest to current interatomic distance
I hope it answers to you question. Cheers Garib On 23 Jun 2011, at 14:21, Ed Pozharski wrote: > On Thu, 2011-06-23 at 16:49 +0900, Masaki UNNO wrote: >> Dear all >> Is it possible to put restraint on only peptide bonds? I would like >> to put restraint on O-N bond lengths, Ca-O-N angles, and O=O-N angles. >> Could you teach me how to do it, if possible? >> Masaki UNNO, Ph.D. > > One could create a monomer library with a set of alternative amino acids > (you'd rename them in the PDB-file too). Then, modeling a library after > the standard one, you assign alternative atom types and have a limited > set of defined bonds/angles. This would be quite painful to do though. > > I wonder what will happen if you run unrestrained refinement yet provide > external distance restraints as described in refmac manual? Will the > external restraints be ignored? If not, then I'd think this is a better > approach. If yes, then maybe you can do the trick by using very high > weight matrix parameter (approaching the unrestrained refinement) and > correspondingly high external weight scale value. > > Cheers, > > Ed. > > > > -- > "Hurry up before we all come back to our senses!" > Julian, King of Lemurs
