[−][src]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:
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 |
| Pmf | A Potential of Mean Force |
Enums
| InitialFreeEnergies | Define the initial guess for free energies |
| MBarError | Enum for errors in this crate |
| PmfUncertainties | Method for reporting uncertainties for PMFs |