Coulomb potential energy function

Coulomb potential energy function -> molecular interaction fields (O electrostatic interaction fields)... 

Molecular interaction fields obtained by calculating electrostatic interaction energy Eel between probe and target in each grid point. Besides the - molecular electrostatic potential (MEP), the most common energy function for electrostatic interactions is the Coulomb potential energy function defined as ... 

In molecular mechanics, the calculation of electrostatic interactions most often is based on the Coulomb potential energy function (Eq. [15]) using atom-centered point charges q. A few force fields use bond dipoles (jl and the electrostatic interactions are then calculated using the Jeans formula (Eq. [16]).i... 

A considerable amount of work has been done on the development of water-ion potential energy functions." " Most of these functions are of the standard Lennard-Jones plus Coulomb form, with parameters selected to give the experimental free energy or enthalpy of solvation. ... 

Finally, U(q, Q) is the total coulomb potential energy, and V(Q) is the potential energy of the nuclei. The electronic wave function at a fixed nuclear configuration n(q, Q) is chosen to satisfy the partial Schroedinger equation... 

In ideal circumstances, %(r) properly moderates the Coulomb potential to describe the interaction between ions and atoms at all separation distances. For large distances, %(r) should tend to zero, while for very small distances, %(r) should tend to unity. Such features allow a single interatomic potential energy function, (2.8), to describe the entire collision process. 

Hydrogen bonding in water dimer has been extensively studied both theoretically and experimentally. The empirical form for a hydrogen bond potential energy function V b, which is compatible with usual van der Waals functions, is not well established. A clear separation of the coulombic component would... 

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