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In experimental psychology, the RMSD is used to assess how well mathematical or computational models of behavior explain the empirically observed behavior. In GIS, the RMSD is one measure used to assess the accuracy of spatial analysis and remote sensing. In hydrogeology, RMSD and NRMSD are used to evaluate the calibration of a groundwater ...
Typically RMSD is used as a quantitative measure of similarity between two or more protein structures. For example, the CASP protein structure prediction competition uses RMSD as one of its assessments of how well a submitted structure matches the known, target structure. Thus the lower RMSD, the better the model is in comparison to the target ...
The MSE either assesses the quality of a predictor (i.e., a function mapping arbitrary inputs to a sample of values of some random variable), or of an estimator (i.e., a mathematical function mapping a sample of data to an estimate of a parameter of the population from which the data is sampled).
Let P and Q be two sets, each containing N points in .We want to find the transformation from Q to P.For simplicity, we will consider the three-dimensional case (=).The sets P and Q can each be represented by N × 3 matrices with the first row containing the coordinates of the first point, the second row containing the coordinates of the second point, and so on, as shown in this matrix:
The maximum is taken over all possible structure superpositions of the model and template (or some sample thereof). When comparing two protein structures that have the same residue order, L common {\displaystyle L_{\text{common}}} reads from the C-alpha order number of the structure files (i.e., Column 23-26 in Protein Data Bank (file format) ).
The RMS value of a set of values (or a continuous-time waveform) is the square root of the arithmetic mean of the squares of the values, or the square of the function that defines the continuous waveform.
Newton's method is ideal to solve this problem because the first derivative of (), which is an integral of the normal standard distribution, is the normal standard distribution, and is readily available to use in the Newton's method solution.
A molecular dynamics simulation requires the definition of a potential function, or a description of the terms by which the particles in the simulation will interact. In chemistry and biology this is usually referred to as a force field and in materials physics as an interatomic potential .