ExafsArchitect Crack (Updated 2022)

 

 

 

 

 

 

ExafsArchitect Crack+ With Registration Code (April-2022)

ExafsArchitect is a handy and user-friendly molecular modelling program specifically designed for modelling electronic absorption spectra using S-K or F-K equations for EXAFS and XES, and local density of states (LDOS) for XANES (X-ray absorption near edge structure).
ExafsArchitect is a MATLAB-based molecular-modelling program written by researchers working on the EXAFS, XES and XANES projects.
The program has many features that reflect the common needs of users in the EXAFS, XES and XANES fields.
ExafsArchitect is written in MATLAB, a programming language that works under Windows, Linux, UNIX and MacOS environments.

Features include:

Graphical view of input data

Create a set of models

Integration of models

Calculation of experimental spectra

Prompt users for different types of calculation

Processing of data for specific part of a molecule

Interactive plotting of data

Display of results, such as

ExafsArchitect Crack Patch With Serial Key

ExafsArchitect enables the creation of molecular models or grids of molecular models and provides an easy way of calculating and evaluating structural effects in EXAFS/XAS and XES spectra.
It employs the FEFF add-on program written by Dr. Chris Kloehn of Goethe-University Frankfurt. With the software users can virtually evaluate many spectroscopic data sets from single and multiple-atom environments in a highly automated manner.
Users also get a simulation environment to see the spectroscopic effects of the studied environment in their local molecular model.
In particular, that simulation environment can be used for the evaluation of molecular grids of small structures and proteins.
Supported Types of Molecular Models:
The molecular models created by ExafsArchitect can be of three different types:

Crystal structure coordinates

Molecular dynamics coordinates

Density functional theory coordinates

ExafsArchitect Features:

Flexible Access to Numerical Procedures

User has a lot of control of the calculation options for the different calculation types. Numerical procedures in ExafsArchitect are represented by single elements of the Exa file format. Both the input and output formats are common for a wide range of procedures.

One can simply input these elements to the program. ExafsArchitect creates all files for the evaluation of the procedure from its inputs or reads them back from previously prepared files.

Output Files

In addition to the user selecting the density functional theory atomic coordinates for the molecular model, ExafsArchitect can also output any other information as ASCII files. Output files are ready to be treated by other tools, such as FEFF or ORCA.

Efficient and Flexible Use of Molecular Models

ExafsArchitect allows users to create molecular models of different size and complexity using the same graphical user interface.

Execution Time

Single-atom effects in EXAFS/XAS and XES spectra can be studied at the speed of a single CPU.

Support of Programming Languages

ExafsArchitect can be accessed through the standard MATLAB
interface, which allows easy integration with other tools.

FEFF/ORCA Compatibility

Provides a seamlessly integrated environment for the evaluation of EXAFS/XAS and XES spectra.

Convenient Grid Creation

ExafsArchitect is equipped with the generation of grids of molecular models, which allows the
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ExafsArchitect For PC

Version 12.2

2015-05-18

The software ‘FiliM’ is a handy MATLAB-based instrument that can be used to analyse experimental data for the evaluation of interatomic and intermolecular distances and angles from EXAFS/XAS and XES spectra.
The software ‘FiliM’ calculates binding energies of an atom or group of atoms to the valence electron cloud of the atom or group of atoms under investigation.
In addition to the evaluation of experimental data, the software ‘FiliM’ also evaluates relative energy corrections to the energy of the point where the photoelectron is ejected (collision effects).
FiliM is available under the following licensing terms:
• ‘REAL’, filiM & filiM QuickStart(R)
• ‘REAL’, filiM KPP (version 3.3)
• ‘REAL’, filiM Core
• ‘REAL’, filiM Core+
• ‘COMMERCIAL’, filiM Core+
• ‘COMMERCIAL’, filiM KPP (version 3.3)
• ‘COMMERCIAL’, filiM Core
• ‘COMMERCIAL’, filiM Core+
Please refer to the FiliM website for more information and details on the Licensing terms.
Bersançon’s company, ACATIMA, provides technical consulting services related to the software package ‘FiliM’.
FiliM Users are able to order the ACATIMA software through this website.

Version 12.1

2015-05-18

The software ‘ExafsMatlab’ is a handy MATLAB-based instrument that can be used for the generation of de novo simulated EXAFS/XAS/XES (EXAFS/XANES/XES) spectra and data for the evaluation of structural effects in EXAFS/XAS/XES data using FEFF and/or ORCA.
ExafsMatlab creates simulated spectra using the structural model generated by a user and is useful for the qualitative evaluation of structures of molecules (including the identification of potential problems) and for the de novo evaluation of possible structural models.
The software ‘ExafsMatlab’ can also be used to calculate bond lengths, angles and related structural parameters of the simulated structure.
Using the software ‘

What’s New In?

Although ExafsArchitect is basically a MATLAB editor and may be used to analyze data sets and build molecular models, it can also be used as a standalone XAFS/EXAFS simulator. The difference between the two modes is that the simulator has several important features:

ExafsArchitect works with both the solid and the molecular atom positions, and thus may be used in the analysis of both molecular and solid state materials. The user can set whether the solid or the molecular atom positions are used for calculations.

The main window of ExafsArchitect contains 5 panels:

Spectrum panel: In this panel, you can set the file type, spectrum range and sampling percentage, and calculate the standard (D-PASSE) and the simulated EXAFS. The result of the simulated EXAFS can be viewed as a complete EXAFS or as an energy-normalized (D-NEXAFS) plot. The energy normalization is used for energy correction of the first neighboring shell.

Model and Atom position panel: Here, the position of the model atoms can be freely defined. In addition, the user may freely select which atoms of a molecule are located inside a cavity and which atoms are placed outside the cavity. The structural parameters, e.g., bond length, bond angle, and positions of the atoms, can also be defined and edited. When entering the model atoms, ExafsArchitect calculates the background contribution and the final EXAFS.

Data panel: After calculation of the final EXAFS, a new tab can be created, which shows the XAS and XES spectra obtained from the calculated final EXAFS. The default EXAFS and XAS/XES spectra can also be obtained from the plot of the same tab.

If the EXAFS/XAS/XES spectra are saved as text files or databases, the tab can be exported.

MD Viewer panel: Here, you can view selected particles along the molecular dynamics trajectories generated by the OPLS/AA force field. The positions of the selected atoms can be viewed in sequence and the selected atoms can be grouped to trace the movements of the atoms. The same atoms can also be selected by clicking their symbols.

An example, showing a simulated EXAFS spectrum and an obtained XAS/XES spectrum, can be found in the examples section.

Another Example:
In the

System Requirements For ExafsArchitect:

Minimum:
OS: Windows XP SP3 or later
Windows XP SP3 or later Processor: 2.0 GHz processor or equivalent
2.0 GHz processor or equivalent Memory: 1 GB RAM
1 GB RAM Graphics: DirectX 9-compatible video card with 128 MB VRAM
DirectX 9-compatible video card with 128 MB VRAM Storage: 50 MB available space
50 MB available space Sound Card: DirectX 9.0-compatible sound card
DX9.0-compatible sound card DirectX: DirectX 9.0c

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