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Run PackRotamersMover on specified rotamer set

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Run PackRotamersMover on specified rotamer set


I would like to run PackRotamersMover to pack on a rotamer set which I specify. It looks like the setup code calls core::pack::pack_rotamers_setup() which builds the Dunbrack rotamer library. I'm guessing such functionality is not supported, maybe there is another mover which provides it?


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Mon, 2014-11-10 06:51

I don't think there's any simple facility for specifying your own RotamerSet for use in packing.

If you're working on the C++ code level, you can approximate pack_rotamers_setup() yourself by replicating the function calls in the implementation from src/core/pack/ Instead of using the RotamerSets setup there, you can supply your own, constructed by whatever method you wish.

Tue, 2014-11-11 13:45

Thanks rmoretti.

I am at the C++ level and this was my fallback option. Looking over the code it seems pretty straightforward to extend this functionality; I'll post some code when I have it working in case anybody else needs this.


Tue, 2014-11-11 19:30