Evaluation of nine condensed-phase force fields of the GROMOS, CHARMM, OPLS, AMBER, and OpenFF families against experimental cross-solvation free energies
Sadra Kashefolgheta, Shuzhe Wang, William E. Acree, Philippe H. Hünenberger
Abstract
). These differences are statistically significant but not very pronounced, and are distributed rather heterogeneously over the set of compounds within the different force fields.
Topics & Concepts
SolvationForce field (fiction)OPLSChemistryImplicit solvationMolecular dynamicsMoleculeThermodynamicsComputational chemistryPhysical chemistryWater modelOrganic chemistryPhysicsQuantum mechanicsSpectroscopy and Quantum Chemical StudiesThermodynamic properties of mixturesFree Radicals and Antioxidants