Benchmark tests

In the present article, we will at first briefly overview the ONIOM methodology, with an illustration of a benchmark test of a three-layer ONIOM(QM QM MM) method, which we consider a method of future. Then we will review our recent studies of biocatalysis in which we used the ONIOM(QM MM) method to examine the effects of protein environments on the mechanisms of enzymatic reactions, with an emphasis on metalloenzymes. 

Benchmark Test of Three-Layered ONIOM Method... 

Achenbach, E. (1994a) Status of the IEA Benchmark Test I on Stack Modeling, IEA Workshop, Rome, February 22-24, 1994. 

Black box testing is also known as functional testing, benchmark testing and, in the pharmaceutical community, as an operational qualification (OQ). It tests the functionality and correctness of a computer system by running the integrated software, and is performed for one of two reasons defect detection, and/or reliability estimation. It should cover all functions of the application software that the end-user will use, and will verily the completeness and accuracy of system requirements used to define the test cases. 

We have presented some of the most recent developments in the computation and modeling of quantum phenomena in condensed phased systems in terms of the quantum-classical Liouville equation. In this approach we consider situations where the dynamics of the environment can be treated as if it were almost classical. This description introduces certain non-classical features into the dynamics, such as classical evolution on the mean of two adiabatic surfaces. Decoherence is naturally incorporated into the description of the dynamics. Although the theory involves several levels of approximation, QCL dynamics performs extremely well when compared to exact quantum calculations for some important benchmark tests such as the spin-boson system. Consequently, QCL dynamics is an accurate theory to explore the dynamics of many quantum condensed phase systems. 

Figure 11.30 Schematic diagram of the NAFEMS benchmark test.

M200H has an integrated array processer (lAP). Through the benchmark test in IMS, however, we found out that at best only 30 of our pregram was vectorized, gaining less than 20 of the total machine time. It is quite natural, therefore, this array processer is out of present users concern. Since the vendors are most seriously persuing vectrezation, however, excellent products will be offered very soon. 

The accuracy of different DFT methods has been tested on the standard G2 benchmark test consisting of the enthalpies of formation of 148... 

The AO results may also be used for benchmark tests of simpler models. In this context we have also checked a simple non-perturbative model, the UCA. This model includes the main features of fast heavy-ion stopping, as is shown by comparison with large-scale AO results for the impact-parameter dependent electronic energy transfer. The computation of the energy loss within the UCA is much simpler and by many orders of magnitude faster than the full numerical solution of the time-dependent Schrodinger equation. 

In view of Process Intensification it seems worthwhile to perform a benchmark test by using a model system. It should be noted that detailed information of this system should be available regarding the intrinsic kinetics as well as the vapour-liquid equilibria. The performance as well as the PI potentials of a novel reactor can thus be studied with the aid of these data. 

Various benchmark tests have been performed with B3LYP to establish its accuracy with respect to geometries... 

We leave now the benchmark, test and model systems and come to those compounds, that have either already been studied experimentally to determine molecular parity violating effects or which have been proposed as potential candidates for such measurements. 

A large number of benchmark tests (BMT) and test cases (TC) have been studied within the project. The former are hypothetical problems used for investigating the behavior of individual or coupled THM processes with general complexity in processes, properties and parameters, and evaluating the extrapolations of results into time and spatial... 

Task 3 Three benchmark tests about., (a) nearfield repository performance (BMTl), (b) Material property homogenization and far-field repository performance (BMT2), and (c) Glaciation process effects on far-field repository performance (BMT3)... 

Alonso, E.E, and J. Alcoverro, FEBEX benchmark test case definition and comparison of different modelling approaches, this volume, 2004,... 

Another important issue is the lack of documentation about the validation/verification of the developed computer codes with properly and internationally accepted QA-measures and well defined benchmark test problems so that the reliability of the software can be well established, especially for large-scale industrial applications. 

Comparison of the results obtained from the numerical modeling by using the constitutive model with existing experiment results (Benchmark Test 2.2) shows that the proposed model can be used satisfactorily. 

THE FEBEX BENCHMARK TEST. CASE DEFINITION AND COMPARISON OF DIFFERENT MODELLING APPROACHES... 

More sophisticated suction controlled tests which explore the behaviour of the bentonite under specific stress and suction paths are described in the references given above. Tests on small scale cells involving simultaneous hydration and heating were also performed. They are boundary value problems and their analysis may provide a refined evaluation of constitutive parameters. Some of the research groups participating in the reBEX benchmark test have used this information to their advantage. Their analysis is published elsewhere. 

Model performance is demonstrated for a simplified three-dimensional test case that takes into consideration both the thermo-hydro-mechanical interaction and a stress dependent permeability. The functionality of the described control concept for the coupled processes is illustrated by some selected simulations of Benchmark Test IB (BMTIB) of DECOVALEX III. 

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