Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 123, Issue 13, Pages 2991-2999Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.8b12006
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Funding
- Royal Society URF
- EPSRC [EP/P021123/1]
- U.S. Air Force of Scientific Research (AFOSR) [FA9550-16-1-0051]
- EPSRC [EP/P021123/1] Funding Source: UKRI
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Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming increasingly popular. To date, molecular mechanics force-fields in biochemistry and small molecule organic chemistry tend to use harmonic expressions to treat bonding stretches, which is a poor approximation in reactive and nonequilibirum molecular dynamics simulations since bonds are often displaced significantly from their equilibrium positions. For such applications there is need for a better treatment of anharmonicity. In this contribution, Morse bonding potentials have been extensively parametrized for the atom types in the MM3 force field of Allinger and co-workers using high level CCSD(T)(F12*) energies. To our knowledge this is among the first instances of a comprehensive parametrization of Morse potentials in a popular organic chemistry force field. In the context of molecular dynamics simulations, these data will: (1) facilitate the fitting of reactive potential energy surfaces using empirical valence bond approaches and (2) enable more accurate treatments of energy transfer.
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