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cmelab / polybinder

Initialization of thermoplastic polymer systems to simulate thermal welding
GNU General Public License v3.0
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Switching from NPT to NVT integrators #86

Open chrisjonesBSU opened 2 years ago

chrisjonesBSU commented 2 years ago

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