How do simulation step size, heating rate, and time step collectively influence the target temperature in molecular dynamics simulations?
I'm trying to understand the underlying relationship between simulation step size, heating rate, and time step in molecular dynamics simulations.
My main confusion lies in how these parameters influence or determine the final (target) temperature, especially when it appears to be set "automatically" in some cases. Specifically:
Does the product of the heating rate and total number of time steps define the final temperature?
Is the target temperature always explicitly defined, or can it be implicitly set based on these parameters?
How should I properly balance the heating rate and time step to avoid unphysical temperature jumps or instability?
Any insight, including equations or examples from practical setups, would be greatly appreciated!
