Detailed description |
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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
```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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