Hello Marcel--
>
> I was trying to do an ensemble refinement of a dimeric structure and
> keep getting the following error message. Is the NCS potential the
> only one that's not supported in ensemble mode or am I missing any
> kind of additional function to call before the set-up of the NCS
> potential?
For symmetric dimers, usually two terms are used in single structure
calculations, an ``NCS'' term to force the subunits to be identical
and a distance symmetry term to enforce C2 symmetry. These terms can
be used in ensemble calculations to force each ensemble *member* to have
these properties, however this is over-restraining the system, as, in
general, only the overall ensemble requires these symmetries. In
the latest Xplor-NIH release, the distance symmetry term can be used
to restrain the average ensemble position using the setup below. There
currently is no term for the NCS portion- I happen to be working on it
now and hope to have something working by next week.
best regards--
Charles
from distSymmTools import create_DistSymmPot, genDimerRestraints
dSymmP = create_DistSymmPot('dSymmP')
for r in genDimerRestraints(segids=['A','B'],
#specify appropriate range
resids=range(10,150,10)):
dSymmP.addRestraint(r)
pass
dSymmP.setShowAllRestraints(True)
dSymmP.setEnsembleAveType("average")
potList.append(dSymmP)
-------------- next part --------------
--
Charles Schwieters email: Charles at Schwieters.org
www: http://schwieters.org/cds
phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/pgp-signature
Size: 198 bytes
Desc: not available
Url :
http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20120329/0decf59c/attachment.bin
