Free energy exercise

This exercise shows how one can compute the free energy of a methanol molecule in water using the Bennett acceptance ratio. The instructions for the exercise are in a pdf file in the archive.

The description of the (free energy) mdp options can be found at:

https://manual.gromacs.org/current/user-guide/mdp-options.html#free-energy-calculations Links to an external site. 

The exercise files:

free_energy.tar Download free_energy.tar  

If you're interested in using AWH for driving lambda and compute the free-energy difference, which is available in GROMACS version 2021, you can find out how in this webinar:

https://bioexcel.eu/webinar-applying-the-accelerated-weight-histogram-method-to-alchemical-transformations-2021-03-30/ Links to an external site.