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4 papers · 2 filters
GROMACS Implementation of Free Energy Calculations with Non-Pairwise Variationally Derived Intermediates
Martin Reinhardt, Helmut Grubmüller
Gradients in free energies are the driving forces of physical and biochemical systems. To predict free energy differences with high accuracy, Molecular Dynamics (MD) and other meth…
Variationally Derived Intermediates for Correlated Free Energy Estimates between Intermediate States
Martin Reinhardt, Helmut Grubmüller
Free energy difference calculations based on atomistic simulations generally improve in accuracy when sampling from a sequence of intermediate equilibrium thermodynamic states that…
An experimentally validated neural-network potential energy surface for H atoms on free-standing graphene in full dimensionality
Sebastian Wille, Hongyan Jiang, Oliver Bünermann +3
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a hig…
BetheSF: Efficient computation of the exact tagged-particle propagator in single-file systems via the Bethe eigenspectrum
Alessio Lapolla, Aljaz Godec
Single-file diffusion is a paradigm for strongly correlated classical stochastic many-body dynamics and has widespread applications in soft condensed matter and biophysics. However…