Comparison of the United- and All-Atom Representations of (Halo)alkanes Based on Two Condensed-Phase Force Fields Optimized against the Same Experimental Data Set
Marina P. Oliveira, Yan M. H. Gonçalves, S. Kashef Ol Gheta, Salomé R. Rieder, Bruno A. C. Horta, Philippe H. Hünenberger
Abstract
. This work also represents a first step toward the calibration of a GROMOS-compatible force field at the AA resolution.
Topics & Concepts
Force field (fiction)Isobaric processvan der Waals forceChemistryParametrization (atmospheric modeling)ThermodynamicsHaloCompressibilityAtom (system on chip)Consistency (knowledge bases)Representation (politics)Field (mathematics)Statistical physicsMolecular physicsPhysicsQuantum mechanicsMoleculeMathematicsComputer scienceRadiative transferPolitical scienceOrganic chemistryPoliticsPure mathematicsEmbedded systemGeometryLawGalaxyAdvanced Chemical Physics StudiesPhase Equilibria and ThermodynamicsQuantum, superfluid, helium dynamics