NPT with multiple pressures and temperatures

[tohenkes]

Hey,

I saw that it's possible to run batched NVT dynamics with various temperatures. Is the same possible for NPT i.e. running batched MD with different temperatures and pressures?

Edit: Based on a quick glance at the code, I assume it's not possible. Is that correct?

Thanks!

[thomasloux]

In TorchSim there is 2 parts: the integrators (Nosé Hoover, Langevin...) and the high level ts.integrate to easily run the MD simulation.
Normally all integrators can accept multiple pressures and temperatures (one per system).

I've juste modified ts.integrateto allow multiple temperatures #367. Regarding pressures, it is possible by providing integrator_kwargsin ts.integrate.

Example

external_pressure = torch.arange(state.n_system, device=state.device, dtype=state.dtype) * ts.units.MetalUnits.pressure

ts.integrate(..., external_pressure=external_pressure)

[orionarcher]

Great question and great answer! Converting to discussion