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
