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michellab / Sire

Sire Molecular Simulations Framework
http://siremol.org
GNU General Public License v3.0
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Add support for CMAP terms and chamber files #400

Open chryswoods opened 2 years ago

chryswoods commented 2 years ago

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.

lohedges commented 2 years ago

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 commented 2 years ago

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

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