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[ENH] add hydrogen_mass and ewald_tolerance to to_openmm_simulation #1060

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IAlibay opened this issue Sep 23, 2024 · 1 comment
Open

[ENH] add hydrogen_mass and ewald_tolerance to to_openmm_simulation #1060

IAlibay opened this issue Sep 23, 2024 · 1 comment

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@IAlibay
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IAlibay commented Sep 23, 2024

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:

def to_openmm_simulation(
self,
integrator: "openmm.Integrator",
combine_nonbonded_forces: bool = True,
add_constrained_forces: bool = False,
additional_forces: Iterable["openmm.Force"] = tuple(),
**kwargs,

@mattwthompson
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Yep, this would be a good change. Quite the hefty function signature afterwards

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