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revisit the xml writer #116

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cwalker7 opened this issue Mar 1, 2021 · 1 comment
Open

revisit the xml writer #116

cwalker7 opened this issue Mar 1, 2021 · 1 comment
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For release This needs to be addressed before first code release

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@cwalker7
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cwalker7 commented Mar 1, 2021

Seems like the xml writer in cg_openmm.build.cg_build might be a good way to save cgmodel force field parameters to share outside of cg_openmm (working on this to use for a physical validation example). It's not currently working so need to sync with all the changes made to cgmodel.
@cwalker7 cwalker7 added the For release This needs to be addressed before first code release label Mar 1, 2021
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cwalker7 commented Mar 1, 2021

Seems like we can actually just pass a cgmodel.system into openmm's built-in XML serializer which is pretty nice. http://docs.openmm.org/development/api-python/generated/openmm.openmm.XmlSerializer.html#

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