Tutorials

GROMACS Tutorials

A very useful tutorial for calculating free energies in GROMACS 4.5.3 by Justin Lemkul.

For tutorial for earlier versions of Gromacs, see our original tutorial on methane insertion in water.

For tutorials for 4.6.2 versions of GROMACS, instructions on how to run this calculation with GROMACS 4.6 using standard free energy calculations, or using using expanded ensemble simulations.