# Thermodynamic analysis tools for coarse grained modeling¶

The ‘foldamers’ package contains wide-ranging tools to analyze simulation data in order to estimate the thermodynamic properties of a system. In particular, the package leverages tools from pymbar to enable analysis of and estimate expectation values for sampled and unsampled thermodynamic states.

## Using MBAR to compute expectation values for structural & thermodynamic properties¶

Shown below is the main ‘foldamers’ function used to re-weight simulation results with ‘pymbar’.

## Evaluating thermodynamic properties with ‘pymbar’¶

Shown below ‘pymbar’-based tools/functions to evaluate thermodynamic properties within the ‘foldamers’ package.

## Tools to evaluate thermodynamic properties with ‘pymbar’¶

Shown below are other ‘pymbar’-based tools/functions that aid evaluation of thermodynamic properties within the ‘foldamers’ package.

## Calculating the heat capacity with pymbar¶

Shown below is the primary function used to evaluate the heat capacity with pymbar:

Shown below are functions/tools that can be used in order to calculate the heat capacity with pymbar.