User Guide
In this user guide we will outline how to use the various features of ThermoLIB, ranging from constructing free energy profiles/surfaces to transforming/(de)projecting them, extracting thermodynamic properties as well as computing kinetic reaction rates. Some code blocks you see in this user guide will return in the various tutorials that are also provided.
This guide will cover
- Constructing 1D histograms & free energy profiles
- Constructing 2D histograms & free energy surfaces
- Computing the correlation time
- Error estimation
- Plotting histograms and FEP/FES
- Extracting micro- and macrostate free energy
- Computing the reaction rate
- Transformations of the FEP/FES
- (De)projections of the FEP/FES