posted on 2020-03-31, 19:13authored byTimo M. Schäfer, Giovanni Settanni
The data collected along a metadynamics
simulation can be used
to recover information about the underlying unbiased system by means
of a reweighting procedure. Here, we analyze the behavior of several
reweighting techniques in terms of the quality of the reconstruction
of the underlying unbiased free energy landscape in the early stages
of the simulation and propose a simple reweighting scheme that we
relate to the other techniques. We then show that the free energy
landscape reconstructed from reweighted data can be more accurate
than the negative bias potential depending on the reweighting technique,
the stage of the simulation, and the adoption of well-tempered or
standard metadynamics. While none of the tested reweighting techniques
from the literature provides the most accurate results in all the
analyzed situations, the one proposed here, in addition to helping
simplifying the reweighting procedure, converges quickly and precisely
to the underlying free energy surface in all the considered cases,
thus allowing for an efficient use of limited simulation data.