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

Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…

We develop a formulation of particle mechanics in which the functional relation between force and kinetic energy is derived directly from local conservation mechanical energy $E$, rather than postulated through Newton's second law or a…

A conventional derivation of motion equations in mechanics and field equations in field theory is based on the principle of least action with a proper Lagrangian. With a time-independent Lagrangian, a function of coordinates and velocities…

We show a formal result of the longitudinal force acting on a moving potential. The potential can be velocity-dependent, which appears in various interesting physical systems, such as electrons in the presence of a magnetic flux-line, or…

Expressions for intermolecular forces and torques, derived from pair potentials between rigid non-spherical units, are presented. The aim is to give compact and clear expressions, which are easily generalised, and which minimise the risk of…

Fundamental understanding of interatomic forces in molecules must emerge from quantum mechanics, yet widely used empirical force fields rely on simplified mechanistic approximations that often fail to capture the complexity of many-body…

A procedure is introduced for deriving a coarse-grained dissipative particle dynamics from molecular dynamics. The rules of the dissipative particle dynamics are derived from the underlying molecular interactions, and a Langevin equation is…

Maxwell's equations and the equations governing charged particle dynamics are presented for a rotating coordinate system with the global time coordinate of an observer on the rotational axis. Special care is taken in defining the relevant…

Quantum-mechanical analysis based on an exact sum rule is used to extract an semiclassical angle-dependent energy function for transition metal ions in biomolecules. The angular dependence is simple but different from existing classical…

The problem of soliton-soliton force is revisited. From the exact two solitons solution of a nonautonomous Gross-Pitaevskii equation, we derive a generalized formula for the mutual force between two solitons. The force is given for…

Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from…

We consider the motion of a finite though large number of particles in the whole space R n. Particles move freely until they experience pairwise collisions. We use our recent theory of divergence-controlled positive symmetric tensors in…

Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting…

The motion of a system of particles under electromagnetic interaction is considered. Under the assumption that the force acting on an electric charge is given by the sum of the electromagnetic fields produced by any other charged particles…

Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical calculations, being practically limited to short timescales…

Mechanics can be founded in a principle stating the uncertainty in the position of an observable particle delta-q as a function of its motion relative to the observer, expressed in a trajectory representation . From this principle,…

Molecular dynamics (MD) is a widely-used tool for simulating the molecular and materials properties. It is a common wisdom that molecular dynamics simulations should obey physical laws and, hence, lots of effort is put into ensuring that…

We study fragmentation numerically using a simple model in which an object is taken to be a set of particles that interact pairwisely via a Lennard-Jones potential while the effect of the fragmentation-induced forces is represented by some…

The behavior of an atom in a molecule, liquid or solid is governed by the force it experiences. If the dependence of this vectorial force on the atomic chemical environment can be $learned$ efficiently with high-fidelity from benchmark…

A semiclassical theory of small oscillations is developed for nuclei that are subject to velocity-dependent forces in addition to the usual interatomic forces. When the velocity-dependent forces are due to a strong magnetic field, novel…