calculations of errorbars of ΔG predictions from molecular simulations

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 Free Energy Differences from Molecular Simulations: Exact Confidence Intervals from Transition Counts.

Support: ELIXIR CZ

Contact: Vojtech Spiwok (spiwokv<you-know-what>vscht.cz)