PMFLib implements free energy calculation methods employing biased molecular dynamics (MD) simulations. The following methods are available:

• Adaptive Biasing Force (ABF) and combination of Umbrella Sampling and Adaptive Biasing Force (US-ABF)
• Constrained Dynamics (CST), also known as Blue Moon
• Direct and Well-tempered Metadynamics (MTD)
• Adaptive Biasing Potential (ABP)

Some methods provide mean forces, which need to be integrated to get free energies. PMFLib offers the following integration techniques:

• Reverse Finite Differences (RDF)
• Radial Basis Functions (RBF)
• Gaussian Process Regression (GPR) with hyperparameter optimization

In addition to the free energy, some methods can provide enthalpy and entropy from the same biased MD simulation.

Supplementary methods include:

• Monitoring of collective variables
• Restrained Dynamics

Sampling can be improved by Multiple-walker Approach (MWA), which uses server/client architecture with fully asynchronous communications. MWA is available for ABF, ABP, and MTD.

Further details: https://pmflib.ncbr.muni.cz

This package can be build:

• independently
• as an extension of sander