Tutorials

The tutorials below are designed to illustrate basic workflows using ThermoLIB to construct free energy profiles and extract thermodynamic and kinetic information.

• Tutorial 1 - Construction of 1D free energy profile using WHAM
• Tutorial 2 - Extracting kinetic reaction rates in 1D
• Tutorial 3 - Construction of 2D free energy surface using WHAM

The tutorials below are designed to illustrate more advanced workflows using ThermoLIB involving more advanced analysis of the error estimation, transformations of CVs and (de)projection of FEP/FES.

• Tutorial 4 - Advanced techniques in error estimation
• Tutorial 5 - Projection of 2D FES to 1D FEP with error propagation
• Tutorial 6 - Deprojection to extract energetic contribution to free energy
• Tutorial 7 - Transformations of 1D FEP and kinetics
• Tutorial 8 - Transformation of 2D free energy surfaces