Hello Hélène-- > 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
-- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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