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Date:
2014-02-09 02:16
Priority:
3
State:
Open
Submitted by:
John Chodera (jchodera)
Assigned to:
Peter Eastman (peastman)
Summary:
Allow barostat temperature to be set via Context parameter, like pressure is

Detailed description
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
```python
parameter_name = barostat.Pressure()
context.setParameter(parameter_name, pressure)
```
but the temperature used by the barostat must be changed via
```python
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.

This is also filed on the GitHub issue tracker:
https://github.com/SimTk/openmm/issues/324

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