Optimized all-atom force field for alkynes within the OPLS-AA framework
Tomás Rego, Gonçalo M.C. Silva, Michel Goldmann, Eduardo J. M. Filipe, Pedro Morgado
Topics & Concepts
OPLSChemistryTransferabilityForce field (fiction)VaporizationIntramolecular forceAtom (system on chip)Ab initioComputational chemistryField (mathematics)Molecular dynamicsPhysical chemistryWater modelStereochemistryOrganic chemistryLogitEmbedded systemArtificial intelligencePure mathematicsMathematicsComputer scienceStatisticsSpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics StudiesMaterial Dynamics and Properties