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lumol-org / lumol

Universal extensible molecular simulation engine
http://lumol.org/
BSD 3-Clause "New" or "Revised" License
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Implement Hybrid Monte-Carlo #16

Open Luthaf opened 8 years ago

Luthaf commented 8 years ago

This is easy: just use the functionalities around to build the hybrid move

Luthaf commented 7 years ago

See http://www.sciencedirect.com/science/article/pii/037026938791197X for the paper describing this method.

Luthaf commented 7 years ago

A question popping into my mind would be: what happens when NVE is performed and temperature drops considerably?

@g-bauer in https://github.com/lumol-org/lumol/issues/51#issuecomment-257723795

I do not remember, but I have seen this. I'll check my notes tomorrow. I think that this is why you will want to use NVT simulation instead of NVE with the same temperature as the MC simulation. If/when the MD simulation is at equilibrium, the actual potential energy should only fluctuate around the MC energy.