FEP VdW and electrostatic decoupling parameters

From: Christian Jorgensen (christian.jorgensen_at_merton.ox.ac.uk)
Date: Fri Dec 17 2010 - 10:21:39 CST

Hi all,
in the tutorial for FEP (free energy perturbation), section 2.2 Running the free energy calculation, that considers the decoupling of vdW and electrostatic interactions of the perturbed system with its environment at different rates.

There is a graph of interaction magnitude (ranging from 0 to 1) versus lambda (0 to 1).

My question: What exactly does interaction magnitude represent? Is it a dimensionless relative quantity? What is its relation to the Gibbs free energy change deltaG?


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