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Add support for GLYCAM06j-1 glycan force fields #150

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jchodera opened this issue Jan 26, 2021 · 3 comments
Closed

Add support for GLYCAM06j-1 glycan force fields #150

jchodera opened this issue Jan 26, 2021 · 3 comments

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@jchodera
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This is currently blocked by ParmEd/ParmEd#1136

@jchodera
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jchodera commented Feb 2, 2021

This is waiting on https://github.com/ParmEd/ParmEd/issues

@tristanic
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The other challenge with this is that GLYCAM is incompatible with OpenMM's topology-matching approach to assigning templates - there are many templates with the same bond topology, just differing in chirality at one or more sites. ISOLDE works around it by assuming the residue name is correct (i.e. PDB standard), then narrows down to the correct template by looking at which oxygens are bonded to neighboring sugars. But you'd probably also want to be able to support people who've already applied GLYCAM names to the residues.

@jchodera
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jchodera commented Sep 8, 2021

Added in #156!

@jchodera jchodera closed this as completed Sep 8, 2021
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