Monte Carlo methods, or Monte Carlo experiments, are a broad class of computational algorithms that rely on repeated random sampling to obtain numerical results. The underlying concept is to use randomness to solve problems that might be deterministic in principle. The name comes from the Monte Carlo Casino in Monaco, where the primary developer of the method, physicist Stanislaw Ulam, was inspired by his uncle's gambling habits.
System dynamics (SD) is an approach to understanding the nonlinear behaviour of complex systems over time using stocks, flows, internal feedback loops, table functions and time delays.
In statistics, Markov chain Monte Carlo (MCMC) is a class of algorithms used to draw samples from a probability distribution. Given a probability distribution, one can construct a Markov chain whose elements' distribution approximates it – that is, the Markov chain's equilibrium distribution matches the target distribution. The more steps that are included, the more closely the distribution of the sample matches the actual desired distribution.
Computer simulation is the process of mathematical modelling, performed on a computer, which is designed to predict the behaviour of, or the outcome of, a real-world or physical system. The reliability of some mathematical models can be determined by comparing their results to the real-world outcomes they aim to predict. Computer simulations have become a useful tool for the mathematical modeling of many natural systems in physics, astrophysics, climatology, chemistry, biology and manufacturing, as well as human systems in economics, psychology, social science, health care and engineering. Simulation of a system is represented as the running of the system's model. It can be used to explore and gain new insights into new technology and to estimate the performance of systems too complex for analytical solutions.
Molecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Molecular mechanics can be used to study molecule systems ranging in size and complexity from small to large biological systems or material assemblies with many thousands to millions of atoms.
Molecular 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. The common feature of molecular modelling methods is the atomistic level description of the molecular systems. This may include treating atoms as the smallest individual unit, or explicitly modelling protons and neutrons with its quarks, anti-quarks and gluons and electrons with its photons.
A multi-agent system is a computerized system composed of multiple interacting intelligent agents. Multi-agent systems can solve problems that are difficult or impossible for an individual agent or a monolithic system to solve. Intelligence may include methodic, functional, procedural approaches, algorithmic search or reinforcement learning.
An agent-based model (ABM) is a computational model for simulating the actions and interactions of autonomous agents in order to understand the behavior of a system and what governs its outcomes. It combines elements of game theory, complex systems, emergence, computational sociology, multi-agent systems, and evolutionary programming. Monte Carlo methods are used to understand the stochasticity of these models. Particularly within ecology, ABMs are also called individual-based models (IBMs). A review of recent literature on individual-based models, agent-based models, and multiagent systems shows that ABMs are used in many scientific domains including biology, ecology and social science. Agent-based modeling is related to, but distinct from, the concept of multi-agent systems or multi-agent simulation in that the goal of ABM is to search for explanatory insight into the collective behavior of agents obeying simple rules, typically in natural systems, rather than in designing agents or solving specific practical or engineering problems.
A discrete-event simulation (DES) models the operation of a system as a (discrete) sequence of events in time. Each event occurs at a particular instant in time and marks a change of state in the system. Between consecutive events, no change in the system is assumed to occur; thus the simulation time can directly jump to the occurrence time of the next event, which is called next-event time progression.
Computer simulation is a prominent method in organizational studies and strategic management. While there are many uses for computer simulation, most academics in the fields of strategic management and organizational studies have used computer simulation to understand how organizations or firms operate. More recently, however, researchers have also started to apply computer simulation to understand organizational behaviour at a more micro-level, focusing on individual and interpersonal cognition and behavior such as team working.
Systems immunology is a research field under systems biology that uses mathematical approaches and computational methods to examine the interactions within cellular and molecular networks of the immune system. The immune system has been thoroughly analyzed as regards to its components and function by using a "reductionist" approach, but its overall function can't be easily predicted by studying the characteristics of its isolated components because they strongly rely on the interactions among these numerous constituents. It focuses on in silico experiments rather than in vivo.
Dynamic simulation is the use of a computer program to model the time-varying behavior of a dynamical system. The systems are typically described by ordinary differential equations or partial differential equations. A simulation run solves the state-equation system to find the behavior of the state variables over a specified period of time. The equation is solved through numerical integration methods to produce the transient behavior of the state variables. Simulation of dynamic systems predicts the values of model-system state variables, as they are determined by the past state values. This relationship is found by creating a model of the system.
This is a list of computer programs that are predominantly used for molecular mechanics calculations.
Dissipative particle dynamics (DPD) is an off-lattice mesoscopic simulation technique which involves a set of particles moving in continuous space and discrete time. Particles represent whole molecules or fluid regions, rather than single atoms, and atomistic details are not considered relevant to the processes addressed. The particles' internal degrees of freedom are integrated out and replaced by simplified pairwise dissipative and random forces, so as to conserve momentum locally and ensure correct hydrodynamic behaviour. The main advantage of this method is that it gives access to longer time and length scales than are possible using conventional MD simulations. Simulations of polymeric fluids in volumes up to 100 nm in linear dimension for tens of microseconds are now common.
FlexSim is a discrete-event simulation software package developed by FlexSim Software Products, Inc. The FlexSim product family currently includes the general purpose FlexSim product and healthcare systems modeling environment.
Rare event sampling is an umbrella term for a group of computer simulation methods intended to selectively sample 'special' regions of the dynamic space of systems which are unlikely to visit those special regions through brute-force simulation. A familiar example of a rare event in this context would be nucleation of a raindrop from over-saturated water vapour: although raindrops form every day, relative to the length and time scales defined by the motion of water molecules in the vapour phase, the formation of a liquid droplet is extremely rare.
Model order reduction (MOR) is a technique for reducing the computational complexity of mathematical models in numerical simulations. As such it is closely related to the concept of metamodeling, with applications in all areas of mathematical modelling.
Simulation in manufacturing systems is the use of software to make computer models of manufacturing systems, so to analyze them and thereby obtain important information. It has been syndicated as the second most popular management science among manufacturing managers. However, its use has been limited due to the complexity of some software packages, and to the lack of preparation some users have in the fields of probability and statistics.
MBN Explorer is a software package for molecular dynamics simulations, structure optimization and kinetic Monte Carlo simulations. It is designed for multiscale computational analysis of structure and dynamics of atomic clusters and nanoparticles, biomolecules and nanosystems, nanostructured materials, different states of matter and various interfaces. The software has been developed by MBN Research Center.
