OPLS/2020 Force Field for Unsaturated Hydrocarbons, Alcohols, and Ethers
Jorgensen W, Ghahremanpour M, Saar A, Tirado-Rives J. OPLS/2020 Force Field for Unsaturated Hydrocarbons, Alcohols, and Ethers. The Journal Of Physical Chemistry B 2023, 128: 250-262. PMID: 38127719, DOI: 10.1021/acs.jpcb.3c06602.Peer-Reviewed Original ResearchForce fieldStatistical mechanics calculationsUnsaturated hydrocarbonsFree energyPure liquidsFree energy perturbation calculationsStandard force fieldsAtom force fieldAverage unsigned errorOrganic moleculesMechanics calculationsBiomolecular systemsConformational energeticsHeat of vaporizationLarge moleculesKcal/Perturbation calculationsUnsigned errorAverage errorLiquidEtherExperimental dataMoleculesErrorHydration