A relatively general thermodynamic formalism for adaptive molecular resolution (AMR) is presented. The description is based on the approximation of local thermodynamic equilibrium and considers the alchemic parameter λ as the conjugate variable of the potential energy difference between the atomistic and coarse-grained model Φ=U(1)−U(0). The thermodynamic formalism recovers the relations obtained from statistical mechanics of H-AdResS (Español et al., J. Chem. Phys. 142, 064115, 2015 (doi:10.1063/1.4907006)) and provides relations between the free energy compensation and thermodynamic potentials. Inspired by this thermodynamic analogy, several generalizations of AMR are proposed, such as the exploration of new Maxwell relations and how to treat λ and Φ as ‘real’ thermodynamic variables.
This article is part of the themed issue ‘Multiscale modelling at the physics–chemistry–biology interface’.
One contribution of 17 to a theme issue ‘Multiscale modelling at the physics–chemistry–biology interface’.
- Accepted July 5, 2016.
- © 2016 The Author(s)
Published by the Royal Society. All rights reserved.