Hello H?l?ne--
> After a few attempts to perform dynamics with rigid bodies under RDC
> constraints for my multidomain protein, I have to ask again for your help.
> I tried to adapt the dock.py script from the eginiput/diffTens directory.
> However, instead of getting 10 different structures, all my structures are
> exactly the same. IS there something obvious for you that I did wrong?
>
Do did leave out the position/orientation randomization step. This
should be added to the beginning of calcOneStructure:
from atomAction import randomizeDomainPos
randomizeDomainPos( 'resid 1:249', deltaPos=45 )
where the atom selection specified one of the domains.
best regards--
Charles
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Charles Schwieters email: Charles at Schwieters.org
www: http://schwieters.org/cds
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