Hi Amber mailing list,
I am comparing AMD simulations of two structures that are mainly differing in the twist angle of a hairpin. It was shown that with AMD both structures sample the same twist angle after around 500 ns. Is it legit to disregard the first 500 ns of both structures in a sense that this time is needed for both structures to converge? I am wondering because I consider convergence as reaching a thermodynamic equilibrium which is not the goal of AMD.
looking forward to your answers,
Martin
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Received on Wed Jul 08 2020 - 07:00:04 PDT
