Feedback Details

Description

This is an excellent tool for quick and easy modelling of glycans using MD. However, I have noticed a bug in the newer carbohydrate builder: When I build an arabinoxylan fragment, DXylpb1-4[LArafa1-3]DXylpb1-4[LArafa1-2]DXylpb1-4DXylpb1-OH, the system adds an extra Laraf residue to one of the central Dxylp (the one closer to the non-reducing end), making it double substituted. This only appears in the "structure.pdb" and "unminimised-gas" files, not the solvated tip3p and tip5p ones. Interestingly, this does not occur when the terminal Dxylp has an alpha-OH. So far I haven't noticed this with any other structures. In the meantime I can use the legacy builder for this particular system and any others that cause problems.



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