title: Extended Thermodynamic Integration: Efficient Prediction of Lambda Derivatives at Nonsimulated Points.
abstract: Thermodynamic integration (TI) is one of the most commonly used free-energy calculation methods. The derivative of the Hamiltonian with respect to lambda, ⟨∂H/∂λ⟩, is determined at multiple λ-points. Because a numerical integration step is necessary, high curvature regions require simulations at densely spaced λ-points. Here, the principle of extended TI is introduced, where ⟨∂H/∂λ⟩ values are predicted at nonsimulated λ-points. On the basis of three model systems, it is shown that extended TI requires significantly fewer λ-points than regular TI to obtain similar accuracy.
authors: Institute for Molecular Modeling and Simulation, University of Natural Resources and Life Sciences (BOKU) Vienna, 1180 Wien, Austria.
authors: Anita de
authors: Ad
authors: Ruiter
authors: Institute for Molecular Modeling and Simulation, University of Natural Resources and Life Sciences (BOKU) Vienna, 1180 Wien, Austria.
authors: Chris
authors: C
authors: Oostenbrink