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Allow for other barostats in SystemGenerator #413

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Allow for other barostats in SystemGenerator#413
@hannahbaumann

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@hannahbaumann
hannahbaumann
opened on Oct 20, 2025

Currently, the barostat in _modify_forces is hard coded to be the MonteCarloBarostat (

openmmforcefields/openmmforcefields/generators/system_generators.py

Lines 323 to 324 in 839f225

# TODO: Make sure we can support other kinds of barostats?
barostat = openmm.MonteCarloBarostat(pressure, temperature, frequency)
).
For protein membrane simulations I want to use the MonteCarloMembraneBarostat. Would it be possible to allow for that here?

Additionally, it may be nice to throw a warning here if no box vectors are found and that it's switching the ff kwargs to nonperiodic:

openmmforcefields/openmmforcefields/generators/system_generators.py

Lines 384 to 385 in 839f225

if topology.getPeriodicBoxVectors() is None:
forcefield_kwargs.update(self.nonperiodic_forcefield_kwargs)

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