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[Question] How to XmlSerializer.serialize a SamplerState? #664

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lucl13 opened this issue Mar 15, 2023 · 1 comment

lucl13 commented Mar 15, 2023

Dear all,

I'd like to XmlSerializer.serialize a SamplerState as a restart file. Is that possible? It seems XmlSerializer doesn't support this object.

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lucl13 commented Mar 15, 2023

It can be done by:

_context = thermodynamic_state.create_context(openmm.VerletIntegrator(2.0*unit.femtosecond))
simulation.sampler_state.apply_to_context(_context)

with open('test.rst', 'w') as f:
    f.write(openmm.XmlSerializer.serialize(_context.getState(getPositions=True, getVelocities=True)))

lucl13 changed the title ~~How to XmlSerializer.serialize a SamplerState?~~ [Question] How to XmlSerializer.serialize a SamplerState?

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