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Allow barostat temperature to be set via Context parameter, like pressure is #324

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jchodera opened this issue Feb 9, 2014 · 3 comments

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@jchodera
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jchodera commented Feb 9, 2014

If one wants to change the temperature and pressure of a simulation involving a System object with a MonteCarloBarostat, we can change the pressure on the fly via

parameter_name = barostat.Pressure() 
context.setParameter(parameter_name, pressure)

but the temperature used by the barostat must be changed via

barostat.setTemperature(thermodynamic_state.temperature)

which changes the serialized representation of the System object.

It would be useful if both temperature and pressure can be set via Contex global parameters.

See OpenMM feature tracker:
https://simtk.org/tracker/index.php?func=detail&aid=1979&group_id=161&atid=436

@jchodera
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This would still be useful!

@jchodera
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cc: #1440

@peastman
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We now support this.

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