Dummy Atoms in Alchemical Free Energy Calculations
Markus Fleck, Marcus Wieder, Stefan Boresch
Abstract
when calculating the relative solvation free energy difference between two small solutes, such as methane and ammonia. While our analysis focuses on the so-called single topology approach to set up alchemical transformations, similar considerations apply to dual topology, at least many widely used variants thereof.
Topics & Concepts
SolvationAtom (system on chip)Energy (signal processing)Multiplicative functionTopology (electrical circuits)Statistical physicsAtomic physicsComputer scienceChemistryPhysicsMathematicsMoleculeQuantum mechanicsMathematical analysisEmbedded systemCombinatoricsFree Radicals and AntioxidantsSpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics Studies