Hello Diego--
>
> I am trying to calculate an ensemble of structures but I would like
> to restrain the whole ensemble to the target ratio of gyration. I
> know that the following lines restrain each member of the ensemble
> to the same Rg value. What is the equivalent code to restrain the
> whole ensemble to the Rtarget and keet the potential name rgyr?
> Thanks
>
> protocol.initCollapse(sel='all',Rtarget=34)
> rgyr = AvePot(XplorPot, 'COLL')
> potList.append(rgyr)
This is what you need:
from gyrPotTools import create_RgyrPot
rgyr = create_RgyrPot("Rgyr",sel="all",targetRg=34)
potList.append( rgyr )
This term is ensemble-aware and will restrain the ensemble-averaged
Rg.
Charles
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