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Kortemme-Lab / flex_ddG_tutorial

MIT License
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flex_ddG with glycans #29

Open Yegor13 opened 9 months ago

Yegor13 commented 9 months ago

Hello!

Thanks a lot for the nice repo!

I wanted to ask whether the .xml file has to be modified if I have a glycan in the vicinity of the mutated residue. This scenario seems to consistently lead to rosetta crashing. This happens when the backrub mover is doing its thing, and just before the crash the fa_rep term starts to blow up and fa_elec is -nan. With glycan removed from the structure there is no issue. It seems as if during the backrub clashes begin to appear. How to handle it?

Any advice would be highly appreciated!

kylebarlow commented 9 months ago

Unfortunately I don't have any experience running the protocol with a glycan present. You might have some better luck getting help on the Rosetta forums - https://www.rosettacommons.org/forum