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Biasing the center of charge in molecular dynamics simulations with empirical valence bond models: free energetics of an excess proton in a water droplet
Jürgen Köfinger, Christoph Dellago
Multistate empirical valence bond (EVB) models provide an accurate description of the energetics of proton transfer and solvation in complex molecular systems and can be efficientl…
Optimum bias for fast-switching free energy calculations
Harald Oberhofer, Christoph Dellago
We derive the bias function that minimizes the statistical error of free energy differences calculated in work-biased fast-switching simulations. The optimum bias function is compa…
On the efficiency of path sampling methods for the calculation of free energies from non-equilibrium simulations
Wolfgang Lechner, Christoph Dellago
According to the Jarzynski theorem, equilibrium free energy differences can be calculated from the statistics of work carried out during non-equilibrium transformations. Although e…
Single molecule pulling with large time steps
Harald Oberhofer, Christoph Dellago, Stefan Boresch
Recently, we presented a generalisation of the Jarzynski non-equilibrium work theorem for phase space mappings. The formalism shows that one can determine free energy differences f…