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United-Atom (UA) force fields are usually constructed using aBoltzmann-inverse method based on distributions obtained from Monte-Carlosimulations. A new method of constructing UA force fields from All-Atom (AA)molecular dynamics simulations is proposed. In this method, one determines timecorrelations between oscillators of the same type: between a CC bond and theconnected CH bonds; between a valence angle CCC and all valence angles sharingat least one hydrogen with it; between a dihedral angle CCCC and the dihedralangles sharing the two central carbons with it. In the case of no correlationbetween lengths or angles, energies of the oscillators are independent. In thiscase, the AA and UA components of the force fields are identical. When acorrelation is total, the UA potential of an object is the sum of the energiesof the oscillators coupled to it. Partial correlations are also possible.Several kinematic matching tests of the AA molecule with the corresponding UAmolecule are considered: mean periods of vibration of the oscillators; energiesassociated with presence probabilities; mean end-to-end lengths of themolecules. The method is, as an example, applied to aliphatic molecules,simulated with the OPLS-AA force field.

A Correlation Method for Deriving UA Intra-Molecular Potentials from AA Molecular Dynamics Simulations: Application to Alkanes