[gmx-users] Temperature intervals with simulated tempering

[Kenneth Huang]

Hi all,

I was wondering if there's an approximate method for selecting the temperature intervals over a range for simulated tempering? The literature I've found so far describes selecting intervals for replica exchange, but as far as I'm aware don't consider the weight factors from simulated tempering.

Or am I thinking about this incorrectly, and the choice of temperature intervals in simulated tempering is largely user-defined since the weight terms ensure a transition over a reasonable separation?


Best,

Kenneth