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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
If one wants to change the temperature and pressure of a simulation involving a
System
object with aMonteCarloBarostat
, we can change thepressure
on the fly viabut the temperature used by the barostat must be changed via
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
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