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

Re-exports

pub use mbar::*;

pub use errors::*;

Modules

errors

Error types for the crate

mbar

Types and methods for computing the Multistate Bennet Acceptance Ratio method

testsystems

A number of test systems with analytically or numerically computable expectations or free energies we use to validate its implementation. These test systems are also convenient to use if you want to easily generate synthetic data to experiment with the capabilities of pymbar and mbar-rs.

Macros

array

Create an Array with one, two or three dimensions.