Crate mbar_rs

The multistate Bennett acceptance ratio (MBAR) method for the analysis of equilibrium samples from multiple arbitrary thermodynamic states in computing equilibrium expectations, free energy differences, potentials of mean force, and entropy and enthalpy contributions.

Please reference the following if you use this code in your research:

[1] Shirts MR and Chodera JD. Statistically optimal analysis of samples from multiple equilibrium states. J. Chem. Phys. 129:124105, 2008. http://dx.doi.org/10.1063/1.2978177

Structs

MBar	Multistate Bennett acceptance ratio method (MBAR) for the analysis of multiple equilibrium samples.
MBarBuilder	Builder for MBar.
Pmf	A Potential of Mean Force

Enums

InitialFreeEnergies	InitMBar::BAR works best when the states are ordered such that adjacent states maximize the overlap between states. Its up to the user to arrange the states in such an order, or at least close to such an order. If you are uncertain what the order of states should be, or if it does not make sense to think of states as adjacent, then choose InitMBar::Zeros.
PmfUncertainties	Method for reporting uncertainties for PMFs