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- W1995996917 abstract "Molecular and harmonic dynamics calculations were performed for n-octane using the AMBER and SPASIBA potential energy functions. The main difference between the two potentials is the addition of a set of Urey—Bradley—Shimanouchi interaction terms to the commonly harmonic bond angle potential, otherwise the non-bonded interactions and the torsional energies are calculated identically with the same set of parameters. Various models with different combinations of interacting terms were studied and compared with the AMBER results. In agreement with the general belief that low frequency modes dominate in the harmonic approximation, the atomic fluctuations are independent of the form of the bond angle potential. In contrast, the 320 ps molecular dynamics simulations exhibit different degrees of fluctuation and show that the SPASIBA potential samples more of the conformational space than the AMBER potential. While the AMBER simulation indicates harmonic behavior, the SPASIBA runs exhibit many interconversions between trans and gauche conformers. It is shown that the harmonic Urey—Bradley potential is mainly responsible for the alteraction of the dynamical properties of alkanes on a time scale of one nanosecond, but the other geminal (1–3) potentials and vicinal (1–4) terms also affect the r.m.s. fluctuations. This result is contrary to the common belief that approximate reproduction of the high frequency modes is sufficient for spanning the potential energy surface." @default.
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- W1995996917 date "1993-05-01" @default.
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- W1995996917 title "Harmonic and molecular dynamics of n-octane. Comparison between the AMBER and SPASIBA force fields" @default.
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- W1995996917 doi "https://doi.org/10.1016/0022-2860(93)85023-n" @default.
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