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: https://github.com/openforcefield/openff-interchange/blob/57dd53aca23c0a038b09c6d2a26911388a4e64d8/openff/interchange/components/interchange.py#L596-L602