Hi Wei,
Did your script include those curly braces? That's one way to define
a comment in the
classic xplor language.
In addition, your atom selections probably don't select what you
intended. If you were trying
to select the backbone heavyatoms of all those residues, you need to
have parentheses
around the entire "resid or resid" section. That is, something like
(segid A and (resid 3:7 or resid 12:33 or resid 46:54 ...) and (name
ca or name c or name n))
The selections you gave will select all atoms from residues 3-7,
12-33, etc., and only the backbone
atoms from residues 86-103.
Please let us know if these changes don't solve the problem!
--JK
On Jul 27, 2006, at 7:01 PM, wzhang14 wrote:
> Dear all:
>
> I am trying to use the 'NCS' restraint during my structure
> refinement. I have
> read charles's reply to Haydyn on the similiar question. so I built
> the
> topology as a dimer and generate the coordinates (pdb) as dimer too
> and
> provided segid A snd B , respectively. To refine only segid A, I
> added segid
> A to all the restraint files such as dihedral and sani. But the
> output NCS
> energy term was always zero.
> I have been struggling for quit a while, any suggestion will be highly
> appreciated!
>
> Please refer to the ncs restrait part of my script below:
>
>
>
> { ncs restraints
> initialize
> group
> equi ( segid A and (resid 3:7 or resid 12:33 or resid 46:54
> or resid
> 68:72
> or resid 77:79 or resid 86:103 and ( name c or name n or
> name ca)))
> equi ( segid B and (resid 3:7 or resid 12:33 or resid 46:54
> or resid
> 68:72
> or resid 77:79 or resid 86:103 and ( name c or name n or
> name ca)))
> weight=300.
> end
>
> ?
> end
> }
>
> flags include ncs enid
>
>
> Wei Zhang
> BCMB
> University of Tennessee
>
>
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