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mikemhenry avatar mikemhenry commented on July 18, 2024

I'd like to see an example starting with some pdb/topology file, using foyer to generate constraints (bonds, angles, dihedrals), then generating the FF template.

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justinGilmer avatar justinGilmer commented on July 18, 2024

If we needed to explain the innerworkings of the atomtyper, a graphic based approach could be cool. If we just used a very simple alkane example, could give a very simple generalization how the blacklist/whitelist works, also include an example with overrides. Show how it iterates over the molecule and then assigns the proper forcefield parameters.

However, this would be a pretty big undertaking to make this look presentable. Possibly for the next release?

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mikemhenry avatar mikemhenry commented on July 18, 2024

Something done in code would be useful for troubleshooting as well. But I think for just explaining to some one how it works, an constructed example could be done by hand.

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