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QM/MM. The hybrid QM/MM ( quantum mechanics / molecular mechanics) approach is a molecular simulation method that combines the strengths of ab initio QM calculations (accuracy) and MM (speed) approaches, thus allowing for the study of chemical processes in solution and in proteins. The QM/MM approach was introduced in the 1976 paper of Warshel ...
Modeling and simulation ( M&S) is the use of models (e.g., physical, mathematical, behavioral, or logical representation of a system, entity, phenomenon, or process) as a basis for simulations to develop data utilized for managerial or technical decision making. [1] [2]
Simulation modeling. Simulation modeling is the process of creating and analyzing a digital prototype of a physical model to predict its performance in the real world. Simulation modeling is used to help designers and engineers understand whether, under what conditions, and in which ways a part could fail and what loads it can withstand.
v. t. e. A simulation is an imitative representation of a process or system that could exist in the real world. [1] [2] [3] In this broad sense, simulation can often be used interchangeably with model. [2] Sometimes a clear distinction between the two terms is made, in which simulations require the use of models; the model represents the key ...
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.
Simulated annealing ( SA) is a probabilistic technique for approximating the global optimum of a given function. Specifically, it is a metaheuristic to approximate global optimization in a large search space for an optimization problem. For large numbers of local optima, SA can find the global optima. [1]
N. -body simulation. In physics and astronomy, an N-body simulation is a simulation of a dynamical system of particles, usually under the influence of physical forces, such as gravity (see n -body problem for other applications). N -body simulations are widely used tools in astrophysics, from investigating the dynamics of few-body systems like ...
In computer network research, network simulation is a technique whereby a software program replicates the behavior of a real network. This is achieved by calculating the interactions between the different network entities such as routers, switches, nodes, access points, links, etc. [1] Most simulators use discrete event simulation in which the ...