相关论文: Determination of Forces from a Potential in Molecu…

Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…

The potential concept that is successful in classical electrodynamics should also be applicable to the nonlinear electromagnetic forces acting on matter. The obvious method of determining these potentials should be provided by Helmholtz's…

We apply a simple decomposition to the energy of a moving particle. Based on this decomposition, we identify the potential and kinetic energies, then use them to give general definitions of momentum and the various kinds of forces exerted…

A molecular gas system in three dimensions is numerically studied by the energy conserving molecular dynamics (MD). The autocorrelation functions for the velocity and the force are computed and the friction coefficient is estimated. From…

The use of machine learning to estimate the energy of a group of atoms, and the forces that drive them to more stable configurations, has revolutionized the fields of computational chemistry and materials discovery. In this domain, rigorous…

Dynamics of the structured particles consisting of potentially interacting material points is considered in the framework of classical mechanics. Equations of interaction and motion of structured particles have been derived. The expression…

Polarisable atoms and molecules experience the Casimir-Polder force near magnetoelectric bodies, a force that is induced by quantum fluctuations of the electromagnetic field and the matter. Atoms and molecules in relative motion to a…

The system of particles interacting via multibody interatomic potential of general form is considered. Possible variants of partition of the total force acting on a single particle into pair contributions are discussed. Two definitions for…

Based on macroscopic QED in linear, causal media, we present a consistent theory for the Casimir-Polder force acting on an atom positioned near dispersing and absorbing magnetodielectric bodies. The perturbative result for the van-der-Waals…

Dynamics of systems of structured particles consisting of potentially interacting material points is considered in the framework of classical mechanics. Equations of interaction and motion of structured particles have been derived. The…

We present general first principles derivation of expression for current-induced forces. The expression is applicable in non-equilibrium molecular systems with arbitrary intra-molecular interactions and for any electron-nuclei coupling. It…

In molecular dynamics (MD), systems are molecules made up of atoms, and the aim is to determine their evolution over time. MD is based on a numerical resolution algorithm, whose role is to apply the forces generated by the various…

We present a new derivation of the expressions for momentum and energy of a relativistic particle. In contrast to the procedures commonly adopted in textbooks, the one suggested here requires only the knowledge of the composition law for…

All the natural forces act through potential fields. Both, the electromagnetic vector potential and the gravitational potential of the general relativity are usually deduced starting from general analytic considerations. However, the…

Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD…

The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…

When two macromolecules come very near in a fluid, the surrounding molecules, having finite volume, are less likely to get in between. This leads to a pressure difference manifesting as an entropic attraction, called depletion force. Here…

This work formulates and gives grounds for general principles and theorems that question the energy function doctrine and its quantum version as a genuine law of nature without borders of adequacy. The emphasis is on the domain where the…

The stochastic driving force exerted by a single molecular motor (e.g., a kinesin, or myosin) moving on a periodic molecular track (microtubule, actin filament, etc.) is discussed from a general viewpoint open to experimental test. An…

A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…