[phenixbb] Long Distant Restraints
Nigel Moriarty
nwmoriarty at lbl.gov
Thu Jul 17 17:05:14 PDT 2014
Bradley
Send me your example off-line so I can test it and maybe modify.
Nigel
On Thu, Jul 17, 2014 at 12:52 PM, Bradley Hintze <bradley.hintze at duke.edu>
wrote:
> Hey PHENIX,
>
> I am wondering if I can define a distant restraint longer that 3A in a
> custom restraint file? The conventional way of doing this is to provide :
>
> refinement.geometry_restraints.edits {
> C8_C1=chain C and resid 8 and name C1'
> D10_C1=chain D and resid 10 and name C1'
> bond {
> action = *add
> atom_selection_1 = $C8_C1
> atom_selection_2 = $D10_C1
> distance_ideal = 9.1
> sigma = 0.02
> slack = 0.5
> }
>
> Obviously this is a distant and not bond restraint. 9.1 exceeds the
> allowed length of 3 for a bond. Is there a different type of restraint that
> allows longer distances?
>
> Thanks!
> --
> Bradley J. Hintze
> Duke University
> PhD Candidate
> Department of Biochemistry
>
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>
>
--
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709 Email : NWMoriarty at LBL.gov
Fax : 510-486-5909 Web : CCI.LBL.gov
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