I copied my question to this community as the advice of a user on Physics SE

MD simulations are always associated with a temperature that represents the natural state of a system.

However, some techniques, like Simulated Annealing Molecular Dynamics where temperature fluctuates up and down to allow the system to escape local minima, use a non-constant temperature.

In such a case, how is this applied to the system?

I found a very closely related question, but the answer goes beyond my knowledge. If I am looking at Langevin dynamics, is it accurate to say that the temperature is being applied primarily as an increase in particle acceleration?

  • 6
    $\begingroup$ It's done with a thermostat in the same way a constant temperature simulation is performed. It's just that in simulated annealing, the target temperature varies over some schedule. Here is a good place to start on learning about thermostats: home.gwu.edu/~yxzhao/ResearchNotes/… $\endgroup$
    – Hayden S
    Nov 3, 2022 at 21:55
  • $\begingroup$ @HaydenS Thank you! This is a great resource, the explanations ramp up nicely from basic to more advanced descriptions. $\endgroup$
    – Paul
    Nov 3, 2022 at 22:55
  • $\begingroup$ @HaydenS are you able to expand that comment into an answer? It has been occupying space in the unanswered queue for almost 7 months, even though it looks like Paul got a satisfactory "answer" from you :) $\endgroup$ May 28 at 4:39


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