Tutorials

Free Energy How-to's
Example Calculations Absolute Solvation Free Energy Relative Binding Affinity Absolute Binding Affinity
Tutorials Ethanol Solvation - GROMACS Expanded Ensemble - GROMACS Absolute Binding Free Energy - GROMACS

Included below are a number of free energy tutorials for a variety of molecular programs. They do not necessarily all follow all of the guidelines outlined, but have generally been prepared by advanced users of the relevant codes, so should work with the. Please direct questions about the tutorials that are not hosted on Alchemistry.org to the authors of the tutorials themselves!

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 4.6.3 and later versions of GROMACS, see instructions on how to compute ethanol solvation free energy using standard free energy calculations and Hamiltonian replica exchange, or using expanded ensemble simulations.

AMBER Tutorials

An AMBER tutorial for free energy calculations. This tutorial describes setting up and running free energy calculations of benzene and phenol to the T4 Lysozyme L99A model protein.

NAMD Tutorials

A tutorial for setting up free energy calculations using NAMD.

Specific problems include computing the free energy of charging Lennard-Jones particle to produce a sodium ion, computing the relative free energy of mutation of a tyrosine residue into alanine is in the Ala–Tyr–Ala tripeptide, and computing the binding free energy of a potassium ion to a ionophore, 18–crown–6 ether.

tutorial for Protein-ligand binding with NAMD. It specifically examines the binding of a small, proline-rich peptide, referred to as p41, associating to the Src homology 3 domain of a tyrosine kinase.

CHARMM Tutorials

We're looking for a good CHARMM tutorial! Care to recommend one?