![]() However, we have recently shown that it is indeed possible to determine efficient collective variables starting from biased simulations. Unfortunately, this requires knowing the long-term dynamics of the system beforehand, which is generally not available. An attractive way of determining the collective variables is to relate them to the eigenfunctions and eigenvalues of the transfer operator. Once identified, the equilibration of these modes is accelerated by the enhanced sampling method of choice. These are meant to describe the system’s modes that most slowly approach equilibrium under the action of the sampling algorithm. ![]() Many such methods rely on the identification of an appropriate set of collective variables. The development of enhanced sampling methods has greatly extended the scope of atomistic simulations, allowing long-time phenomena to be studied with accessible computational resources.
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