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Add support for CMAP terms and chamber files #400

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chryswoods opened this issue Aug 25, 2022 · 2 comments
Open

Add support for CMAP terms and chamber files #400

chryswoods opened this issue Aug 25, 2022 · 2 comments
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@chryswoods
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Issue for myself to remind me that we need to add support for CMAP terms and chamber files (and the CHARMM forcefield generally) to the AmberPrm parser.

This will be particularly important as use of BioSimSpace and somd (or somd2) grows.

@chryswoods chryswoods self-assigned this Aug 25, 2022
@chryswoods chryswoods added this to the 2023.X milestone Aug 25, 2022
@lohedges
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lohedges commented Aug 31, 2022

We do provide some support for the CHARMM force field via Sire.IO.CharmmPSF. However, as with our other parsers, this also currently lacks support for CMAP records.

@chryswoods
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Cool - that's less work to do ;-)

I'll just need to add this to AmberPrm then.

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