Scale all

To facilitate conformational transitions in the before-mentioned adenylate kinase, Elamrani and co-workers scaled all atomic masses by a large factor thus allowing the use of a high effective simulation temperature of 2000K ([Elamrani et al. 1996]). To prevent protein unfolding, elements of secondary structure had to be constrained. 

There are a few other correction procedures that may be considered as extrapolation schemes. The Scaled External Correlation (SEC) and Scaled All Correlation (SAC) metiiods scale tire correlation energy by a factor such that calculated dissociation energy agrees with the experimental value. 

The pressure can similarly be held (approximately) constant by coupling to a pressure bath . Instead of changing the velocities of the particles, the volume of the system is changed by scaling all coordinates by a factor closely related to that shown in... 

Vibrational Spectra Many of the papers quoted below deal with the determination of vibrational spectra. The method of choice is B3-LYP density functional theory. In most cases, MP2 vibrational spectra are less accurate. In order to allow for a comparison between computed frequencies within the harmonic approximation and anharmonic experimental fundamentals, calculated frequencies should be scaled by an empirical factor. This procedure accounts for systematic errors and improves the results considerably. The easiest procedure is to scale all frequencies by the same factor, e.g., 0.963 for B3-LYP/6-31G computed frequencies [95JPC3093]. A more sophisticated but still pragmatic approach is the SQM method [83JA7073], in which the underlying force constants (in internal coordinates) are scaled by different scaling factors. 

Variance scaling is performed on a variable by variable basis. In other words, we would variance scale a set the concentration values of a data set on a component by component basis. Starting with the first component, we compute the total variance of the concentrations of that component. There are several variations on variance scaling. First, we will consider the most the method which adjusts all the variables to exactly unit variance. To do this we compute the variance of the variable, and then use the variance to scale all the concentrations of all the samples so that the new variance for the component is equal to unity. 

Pre- or postmultiplication with a diagonal matrix is useful in data analysis for scaling rows or columns of a matrix, e.g. such that after scaling all rows or all columns possess equal sums of squares. 

In some cases, one needs to combine variables of mixed types (binary, ordinal or continuous). The usual way to do this is to eliminate the effect of varying ranges by scaling. All variables are transformed, so that they take values from 0 to 1 using range scaling for the continuous variables or the procedure for scaling described... 

Numerous tests for safety have been described in the past. It is probably far less important what test is employed than that some test should be undertaken before any explosive is handled on any but the smallest scale. All tests of the safety of explosives are in fact relative, so that the particular test employed is a matter of convenience. As the presence of grit reduces... 

As a result of this scaling, all strings that previously had a raw fitness above the mean will have a scaled fitness greater than 1, while the fitness of every below-average string will be less than 1. Each string is then copied into the parent pool a number of times equal to the integer part of its scaled fitness (Table 5.8). 

Scale all string fitnesses so that the average fitness is 1.0. 

At present time, mass terrorism acquires a progressively growing scale all over the world. As a result of acts of terrorism, a lot of people perish, and extensive damage is caused to the ecosystems. Scales of terrorism threat can be evidenced by the known cases in Matsumoto (1994), Tokyo (1995), Amman (1997), New York (2001), Moscow (1997,2002,2003), etc. 

The intensity of the HREELS peaks, including that of the elastic peak, depends strongly on the adsorbate and the degree of ordering on the surface. Therefore it is common practice to scale all spectra with respect to the elastic peak, as has been done for the spectra in Fig. 8.14. 

The optoelectrical characteristics of 3-a-Si H TFTs AM-PLED have been measured using the same method as outlined above [30]. To light up the whole display, we continuously applied a DC signal (30 V) to all the scan lines and Fdata the signal was varied from 0 to 30 V for different gray scales. All the measurements have been performed in the air at RT [24]. 

Figure 11 MCT P-scaling for the amplitudes of the von Schweidler laws fitting the plateau decay in the incoherent intermediate scattering function for a R value smaller than the position of the amorphous halo, q = 3.0, at the amorphous halo, q = 6.9, and at the first minimum, q = 9.5. Also shown with filled squares is the P time scale. All quantities are taken to the inverse power of their predicted temperature dependence such that linear laws intersecting the abscissa at Tc should result. 

Natural gas reforming, coal gasification and water electrolysis are proven technologies for hydrogen production today and are applied at an industrial scale all over the world. These are also the most likely hydrogen production technologies to be employed until 2030 and beyond. 

An alternative approach to the calculation of accurate thermochemical data is to scale the computed correlation energy with multiplicative parameters determined by fitting to the experimental data. Pioneering methods using such an approach include the scaling all correlation (SAC) method of Gordon and Truhlar [32], the parameterized correlation (PCI-X) method of Siegbahn et al. [33], and the multi-coefficient correlation methods (MCCM) of Truhlar et al. [34-36]. Such methods can be used... 

In Fig. 6, we show the results of biock—block s a function of U/t) for different system sizes. With proper scaling, all the curves collapse into one curve, which can be expressed as Fbiock-biock Thus the critical exponents... 

Results of roll compaction and milling trials indicated that there were insignificant differences between pilot and plant scaling. All laboratory and... 

Tratz, C. M., Fast, P. L., and Truhlar, D. G. 1999. Improved Coefficients for the Scaling All Correlations and Multi-coefficient Correlation Methods Phys. Chem. Comm., 14. 

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