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.
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.
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.
Classical mechanicsClassical mechanics is a physical theory describing the motion of macroscopic objects, from projectiles to parts of machinery and astronomical objects, such as spacecraft, planets, stars, and galaxies. For objects governed by classical mechanics, if the present state is known, it is possible to predict how it will move in the future (determinism), and how it has moved in the past (reversibility). The "classical" in "classical mechanics" does not refer classical antiquity, as it might in, say, classical architecture.
Statistical mechanicsIn physics, statistical mechanics is a mathematical framework that applies statistical methods and probability theory to large assemblies of microscopic entities. It does not assume or postulate any natural laws, but explains the macroscopic behavior of nature from the behavior of such ensembles. Sometimes called statistical physics or statistical thermodynamics, its applications include many problems in the fields of physics, biology, chemistry, and neuroscience.
Analytical mechanicsIn theoretical physics and mathematical physics, analytical mechanics, or theoretical mechanics is a collection of closely related alternative formulations of classical mechanics. It was developed by many scientists and mathematicians during the 18th century and onward, after Newtonian mechanics. Since Newtonian mechanics considers vector quantities of motion, particularly accelerations, momenta, forces, of the constituents of the system, an alternative name for the mechanics governed by Newton's laws and Euler's laws is vectorial mechanics.
Equations of motionIn physics, equations of motion are equations that describe the behavior of a physical system in terms of its motion as a function of time. More specifically, the equations of motion describe the behavior of a physical system as a set of mathematical functions in terms of dynamic variables. These variables are usually spatial coordinates and time, but may include momentum components. The most general choice are generalized coordinates which can be any convenient variables characteristic of the physical system.
EquationIn mathematics, an equation is a mathematical formula that expresses the equality of two expressions, by connecting them with the equals sign . The word equation and its cognates in other languages may have subtly different meanings; for example, in French an équation is defined as containing one or more variables, while in English, any well-formed formula consisting of two expressions related with an equals sign is an equation. Solving an equation containing variables consists of determining which values of the variables make the equality true.
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.
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.
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.
Work motivationWork motivation is a person's internal disposition toward work. To further this, an incentive is the anticipated reward or aversive event available in the environment. While motivation can often be used as a tool to help predict behavior, it varies greatly among individuals and must often be combined with ability and environmental factors to actually influence behavior and performance. Results from a 2012 study, which examined age-related differences in work motivation, suggest a "shift in people's motives" rather than a general decline in motivation with age.
Action (physics)In physics, action is a scalar quantity describing how a physical system has changed over time (its dynamics). Action is significant because the equations of motion of the system can be derived through the principle of stationary action. In the simple case of a single particle moving with a constant velocity (uniform linear motion), the action is the momentum of the particle times the distance it moves, added up along its path; equivalently, action is twice the particle's kinetic energy times the duration for which it has that amount of energy.
