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
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