Welcome to FastMBAR!#

What is FastMBAR?#

FastMBAR is a Python solver for large scale MBAR/UWHAM equations. It can calculate relative free energies of a large number of thermodynamic states. It is useful for both alchemical free energy calculations and calculating potential of mean force (PMF) in umbrella sampling and temperature/Hamiltonian replica exchange simulations.

Why FastMBAR?#

FastMBAR can use both CPUs and GPUs. It is extramely fast for solving large scale MBAR/WHAM equations when it uses GPUs. Moreover, it is not limited by the memory size of a GPU. Therefore, you will find it especially useful when you want to calculate relative free energies for a large number of states, such as calculating multiple dimensional PMF with umbrella sampling and calculating free energies for a large number of states in alchemical free energy approaches.

How to use FastMBAR?#

It just takes a few lines of commands to install and use FastMBAR.