Estimation of uncertainties of molecular simulations
License: GNU Lesser General Public License v2.1
The free energy difference ΔG0 between two states can be calculated by a molecular dynamics simulation from time spent in both states. Here we provide an online tool to calculate errorbars of ΔG0 by the JumpCount method solely from numbers of transitions and temperature.
Free Energy Differences from Molecular Simulations: Exact Confidence Intervals from Transition Counts by Pavel Kříž, Jan Beránek, Vojtěch Spiwok
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