Holonomic constraintsIn classical mechanics, holonomic constraints are relations between the position variables (and possibly time) that can be expressed in the following form: where are n generalized coordinates that describe the system (in unconstrained configuration space). For example, the motion of a particle constrained to lie on the surface of a sphere is subject to a holonomic constraint, but if the particle is able to fall off the sphere under the influence of gravity, the constraint becomes non-holonomic.
Molecular dynamicsMolecular 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.
Lagrangian mechanicsIn physics, Lagrangian mechanics is a formulation of classical mechanics founded on the stationary-action principle (also known as the principle of least action). It was introduced by the Italian-French mathematician and astronomer Joseph-Louis Lagrange in his 1788 work, Mécanique analytique. Lagrangian mechanics describes a mechanical system as a pair consisting of a configuration space and a smooth function within that space called a Lagrangian. For many systems, where and are the kinetic and potential energy of the system, respectively.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
Generalized coordinatesIn analytical mechanics, generalized coordinates are a set of parameters used to represent the state of a system in a configuration space. These parameters must uniquely define the configuration of the system relative to a reference state. The generalized velocities are the time derivatives of the generalized coordinates of the system. The adjective "generalized" distinguishes these parameters from the traditional use of the term "coordinate" to refer to Cartesian coordinates.
Joseph-Louis LagrangeJoseph-Louis Lagrange (born Giuseppe Luigi Lagrangia or Giuseppe Ludovico De la Grange Tournier; 25 January 1736 – 10 April 1813), also reported as Giuseppe Luigi Lagrange or Lagrangia, was an Italian mathematician, physicist and astronomer, later naturalized French. He made significant contributions to the fields of analysis, number theory, and both classical and celestial mechanics.
Energy minimizationIn the field of computational chemistry, energy minimization (also called energy optimization, geometry minimization, or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the potential energy surface (PES) is a stationary point (described later).
Kinetic energyIn physics, the kinetic energy of an object is the form of energy that it possesses due to its motion. It is defined as the work needed to accelerate a body of a given mass from rest to its stated velocity. Having gained this energy during its acceleration, the body maintains this kinetic energy unless its speed changes. The same amount of work is done by the body when decelerating from its current speed to a state of rest.
Constraint programmingConstraint programming (CP) is a paradigm for solving combinatorial problems that draws on a wide range of techniques from artificial intelligence, computer science, and operations research. In constraint programming, users declaratively state the constraints on the feasible solutions for a set of decision variables. Constraints differ from the common primitives of imperative programming languages in that they do not specify a step or sequence of steps to execute, but rather the properties of a solution to be found.
Constraint logic programmingConstraint logic programming is a form of constraint programming, in which logic programming is extended to include concepts from constraint satisfaction. A constraint logic program is a logic program that contains constraints in the body of clauses. An example of a clause including a constraint is . In this clause, is a constraint; A(X,Y), B(X), and C(Y) are literals as in regular logic programming. This clause states one condition under which the statement A(X,Y) holds: X+Y is greater than zero and both B(X) and C(Y) are true.
MotionIn physics, motion is the phenomenon by which an object changes its position with respect to time. Motion is mathematically described in terms of displacement, distance, velocity, acceleration, speed, and frame of reference to an observer, measuring the change in position of the body relative to that frame with a change in time. The branch of physics describing the motion of objects without reference to their cause is called kinematics, while the branch studying forces and their effect on motion is called dynamics.
Formal languageIn logic, mathematics, computer science, and linguistics, a formal language consists of words whose letters are taken from an alphabet and are well-formed according to a specific set of rules. The alphabet of a formal language consists of symbols, letters, or tokens that concatenate into strings of the language. Each string concatenated from symbols of this alphabet is called a word, and the words that belong to a particular formal language are sometimes called well-formed words or well-formed formulas.
Wave equationThe (two-way) wave equation is a second-order linear partial differential equation for the description of waves or standing wave fields - as they occur in classical physics - such as mechanical waves (e.g. water waves, sound waves and seismic waves) or electromagnetic waves (including light waves). It arises in fields like acoustics, electromagnetism, and fluid dynamics. Single mechanical or electromagnetic waves propagating in a pre-defined direction can also be described with the first-order one-way wave equation, which is much easier to solve and also valid for inhomogeneous media.
Differential equationIn mathematics, a differential equation is an equation that relates one or more unknown functions and their derivatives. In applications, the functions generally represent physical quantities, the derivatives represent their rates of change, and the differential equation defines a relationship between the two. Such relations are common; therefore, differential equations play a prominent role in many disciplines including engineering, physics, economics, and biology.
Formal systemA formal system is an abstract structure used for inferring theorems from axioms according to a set of rules. These rules, which are used for carrying out the inference of theorems from axioms, are the logical calculus of the formal system. A formal system is essentially an "axiomatic system". In 1921, David Hilbert proposed to use such a system as the foundation for the knowledge in mathematics. A formal system may represent a well-defined system of abstract thought.
Schrödinger equationThe Schrödinger equation is a linear partial differential equation that governs the wave function of a quantum-mechanical system. Its discovery was a significant landmark in the development of quantum mechanics. The equation is named after Erwin Schrödinger, who postulated the equation in 1925 and published it in 1926, forming the basis for the work that resulted in his Nobel Prize in Physics in 1933. Conceptually, the Schrödinger equation is the quantum counterpart of Newton's second law in classical mechanics.
Motion estimationMotion estimation is the process of determining motion vectors that describe the transformation from one 2D image to another; usually from adjacent frames in a video sequence. It is an ill-posed problem as the motion is in three dimensions but the images are a projection of the 3D scene onto a 2D plane. The motion vectors may relate to the whole image (global motion estimation) or specific parts, such as rectangular blocks, arbitrary shaped patches or even per pixel.
Helmholtz equationIn mathematics, the Helmholtz equation is the eigenvalue problem for the Laplace operator. It corresponds to the linear partial differential equation where ∇2 is the Laplace operator, k2 is the eigenvalue, and f is the (eigen)function. When the equation is applied to waves, k is known as the wave number. The Helmholtz equation has a variety of applications in physics, including the wave equation and the diffusion equation, and it has uses in other sciences.
Circular motionIn physics, circular motion is a movement of an object along the circumference of a circle or rotation along a circular path. It can be uniform, with a constant angular rate of rotation and constant speed, or non-uniform with a changing rate of rotation. The rotation around a fixed axis of a three-dimensional body involves the circular motion of its parts. The equations of motion describe the movement of the center of mass of a body. In circular motion, the distance between the body and a fixed point on the surface remains the same.
