We report our recent work on the development of an effective all-atom force field for four terminal-modified PEO molecules. The new force field for these specific types of organic molecules contains (1) VDW parameters and partial charges of each atom (2) bond-stretching parameters, angle-bending parameters, proper and improper dihedral parameters (3) 1-4, 1-5,1-6,...,1-n VDW and Coulomb scaling coefficients. By fitting quantum-mechanic MP2 level calculation of energy profiles along changes of molecular conformations, we have confirmed that new fitting parameters for functional group of alkyl group or phenyl group is as effective as the widely-used AMBER and OPLS force field. What's more, we have improved the quality of force field parameters for specific functional group of the PEO molecules in which atom types are hard to assign in the framework of OPLS/AMBER force field. Our procedure to determine force field parameters is expected to be useful for unusual functional groups of organic molecules when accurate molecular mechanics parameters for these specific groups do not exist in the current force field.

New force field development for terminal-modified PEO molecules

247th National Meeting (2014)

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