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This is not really a need (to me), mostly something I came across whilst debugging some packmol stuff.
The to_openmm_simulation method doesn't allow you to apply HMR, or set the ewald tolerance, depending how the intended user experience, it may be worth adding these.
Description
This is not really a need (to me), mostly something I came across whilst debugging some packmol stuff.
The
to_openmm_simulation
method doesn't allow you to apply HMR, or set the ewald tolerance, depending how the intended user experience, it may be worth adding these.See:
openff-interchange/openff/interchange/components/interchange.py
Lines 596 to 602 in 57dd53a
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