Publication

Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations

2026

Abstract

Atom-centered electric multipole moments can be extremely useful in chemistry, as they enable the systematic mapping of a complex electrostatic problem to a simpler model. However, since they do not correspond to physical observables, there is no unique way to define them. In this study, we present an extension of the dynamically generated RESP charges (D-RESP) method, referred to as xDRESP, where atom-centered multipoles are computed from mixed quantum mechanics/molecular mechanics molecular dynamics simulations. We compare the ability of xDRESP charges to reproduce the electrostatic potential, as well as molecular multipoles, against the performance of fixed point-charge models commonly used in force fields. Moreover, we highlight cases where xDRESP atomic multipoles can provide valuable information about chemical systems, such as indicating when polarization plays a significant role, and chemical reactions in which xDRESP atomic multipoles can be used as an on-the-fly analysis tool to track changes in electron density.

Official source

https://infoscience.epfl.ch/entities/publication/a275f2a2-fe5f-494d-b587-b4bbc5412839

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2026

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/a275f2a2-fe5f-494d-b587-b4bbc5412839

About this result

Related concepts (32)

Force field (chemistry)

In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.

Multipole expansion

A multipole expansion is a mathematical series representing a function that depends on angles—usually the two angles used in the spherical coordinate system (the polar and azimuthal angles) for three-dimensional Euclidean space, . Similarly to Taylor series, multipole expansions are useful because oftentimes only the first few terms are needed to provide a good approximation of the original function. The function being expanded may be real- or complex-valued and is defined either on , or less often on for some other .

Dipole

In physics, a dipole () is an electromagnetic phenomenon which occurs in two ways: An electric dipole deals with the separation of the positive and negative electric charges found in any electromagnetic system. A simple example of this system is a pair of charges of equal magnitude but opposite sign separated by some typically small distance. (A permanent electric dipole is called an electret.) A magnetic dipole is the closed circulation of an electric current system. A simple example is a single loop of wire with constant current through it.

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Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations

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