Switching from NPT to NVT integrators
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- Python
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Description
Right now, it works so that you can switch from NVT to NPT when calling the fun functions. For example:
```
sim = Simulation(...)
sim.quench(kT=1.0, pressure=None, n_steps=1e5) # NVT run
sim.quench(kT=1.0, pressure=0.0025, n_steps=1e5 # NPT run
```
However, it looks like calling a run function after this when the pressure is set to None does not switch the integrator from NPT to NVT
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