Hi,
I can't be sure without seeing your PSF and RDC/PARArestraints files,
but I'd bet that the problem lies in your
IVM setup.
First, did you intend for residues 1:155 to be a rigid group?
Second, what are the residue numbers of your tensor axes atoms? For
each one, you need to have two lines
in the dynamics internal section, one to define it as a rigid group,
and one to define a hinge rotation degree of
freedom for it. That is, something like
dynamics internal
...
group (resid 600)
hinge rotate (resid 600)
...
end
The script you sent shows you setting up a rigid group for resid 500,
which might be an axis "molecule", but no
hinge command for it. But if there's a second axis "molecule" in
your PSF file, you didn't make it rigid, which
would allow it to end up distorted.
Hope this helps,
JK
On Dec 6, 2007, at 9:01 PM, 海 张 wrote:
dynamics internal
reset
set echo off message off end
group (resid 1:155)
group (resid 250 or resid 251 and
(name C1 or name C2 or name C3 or name C4 or
name C5 or name O4))
!set up the dipolar coupling tensor axis
group (resid 500)
! hinge rotate (resid 251)
set echo on message on end
cloop=false
auto torsion
maxe 10000
end
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