[ We are currently experiencing some mailing list troubles, so this
message was not properly sent out to the list. ]
Hello Philippe--
> I am refining a « mixed" type structure model (one domain comes from X-ray
> structure and one is obtained by NMR).
> I use an ensemble averaging simulation to reproduce SAXS data obtained with
> this
> molecule.
>
> I would like to use a torsion DB potential.
>
> I inserted the following lines in my input :
>
To use torsionDB with ensemble refinement, one must set things up as
in eginput/capsid/anneal2.py:
from torsionDBPotTools import create_TorsionDBPot
tDB = AvePot(create_TorsionDBPot('tDB',
selection=AtomSel('known',esim.member())))
potList.append( tDB )
rampedParams.append( MultRamp(.001,2,"tDB.setScale(VALUE)") )
Please let us know if you continue to experience problems.
Charles
_______________________________________________
Xplor-nih mailing list
[email protected]
https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
