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.
start JumpCount
how to calculate errorbars in other software
Please cite: P. Kříž, J. Beránek, V. Spiwok: Free Energy Differences from Molecular
Simulations: Exact Confidence Intervals from Transition Counts. J. Chem. Theory Comput. 19(7) 2102-2108 (2022).
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Contact: Vojtech Spiwok (spiwokv<you-know-what>vscht.cz)