Publication

D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from Quantum Mechanics/Molecular Mechanics Simulations

2002
Journal Articles

Abstract

A scheme is proposed for calcg. electrostatic potential (ESP) derived charges from mixed quantum mechanics/ mol. mechanics (QM/MM) mol. dynamics simulations. These charges are fitted to the electrostatic field due to the quantum charge d. evaluated on the MM atoms close to the QM system and are restrained to the corresponding Hirshfeld value by a quadratic penalty function. The D-RESP charges estd. by this procedure reproduce the field due to the charge d. polarized by the environment and can be obtained as a function of time along a finite temp. mol. dynamics trajectory with essentially no computational overhead with respect to a std. QM/MM calcn. The fluctuation of the D-RESP values in a finite temp. run provide information about the importance of polarization effects and thus allow for a direct comparison of the relative performance of polarizable vs. non polarizable point charge models. Moreover, the D-RESP charges estd. by this procedure can be used as a simple and straightforward indicator of the chem. state of the system. [on SciFinder (R)]

Official source

https://infoscience.epfl.ch/entities/publication/e8f29e46-a4ff-40c7-9523-bc2564154bf5

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2002
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/e8f29e46-a4ff-40c7-9523-bc2564154bf5

About this result

Related concepts (32)

Electric charge

Electric charge is the physical property of matter that causes it to experience a force when placed in an electromagnetic field. Electric charge can be positive or negative (commonly carried by protons and electrons respectively, by convention). Like charges repel each other and unlike charges attract each other. An object with no net charge is referred to as electrically neutral. Early knowledge of how charged substances interact is now called classical electrodynamics, and is still accurate for problems that do not require consideration of quantum effects.

Charge density

In electromagnetism, charge density is the amount of electric charge per unit length, surface area, or volume. Volume charge density (symbolized by the Greek letter ρ) is the quantity of charge per unit volume, measured in the SI system in coulombs per cubic meter (C⋅m−3), at any point in a volume. Surface charge density (σ) is the quantity of charge per unit area, measured in coulombs per square meter (C⋅m−2), at any point on a surface charge distribution on a two dimensional surface.

Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.

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D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from Quantum Mechanics/Molecular Mechanics Simulations

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