title: Thermodynamics of adaptive molecular resolution.
abstract: 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 variablesThis article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'.
authors.affiliation: Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, Campus de Cantoblanco, 28049 Madrid, Spain Institute for Condensed Matter Physics, IFIMAC, Campus de Cantoblanco, 28049 Madrid, Spain rafael.delgado@uam.es.
authors.forename: R
authors.identifier: http://orcid.org/0000-0001-6637-2091
authors.initials: R
authors.lastname: Delgado-Buscalioni
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D013816:Thermodynamics
keywords: adaptive molecular resolution; free energy; thermodynamics