Here you can see the history of the most important changes on the site.
UNEX 1.5 has been removed from Dowloads section. This version is now considered obsolete. For normal investigations use UNEX 1.6.
UNEX1 and supplementary utilities have been significantly updated.
FurPlot has been renamed to RdfPlot.
All keywords starting with
Fur are now obsolete. It is recommended to use respective
UNEX1 now distributed with scripts for automatic downloading and updating to newest version.
Manual has been updated.
Some of our presentations at ESGED18 have been added to Documents.
We are working hard on stabilizing of UNEX1. Hopefully in nearest future version 1.6 will be released. The most blocking issue is now the manual, which is approximately 80% complete. The most important changes related to packaging:
From now on there are only x86-64 versions of UNEX1 for macOS.
For Windows there is now also a x86-64 version.
FurPlot and IntPlot are bundled with UNEX1.
The development of UNEX2 goes as planned. It is time to upload the initial version of the UNEX2 reference documentation. The respective link has been added to Documents.
Links to new versions of UNEX1 Manual added to Documents.
Testing versions of UNEX 2.0 are now also available for macOS.
Latest testing versions of UNEX 2.0 are now always available in Downloads.
Latest testing versions of UNEX 1.6 are now always available in Downloads.
Latest changes in the UNEX development are now visible on the main page.
New versions of UNEX 1.6 beta for Linux, Windows and OS/2 are available for downloading.
Appeared new page devoted to UNEX Molecular Viewer.
Time to change design of unexprog.org :)
We have uploaded new builds of UNEX 1.6 beta.
Some of our new developments in GED have been presented on the symposium in Ulm in June 2016. See Presentations for details.
Several new presentations have been uploaded. Some of them are from 16th European Symposium on Gas Electron Diffraction (June 21 – 26, 2015).
Three new presentations from the seminar of the Bielefeld group have been uploaded.
Today the UNEX 1.5.8 has been released. It includes only two minor changes:
Contributions of terms, calculated by PRINT=GRAPHTERMS command, depend on the FurMultR key.
Improved calculation of Cartesian coordinates of molecules in principal system of inertia.
One of our talks on 15th European Symposium on Gas Electron Diffraction regarding development of GED strucutral analysis has been published in Documents.
Binaries of UNEX 1.6.0 beta for Linux and Windows are available for downloading.
One of our presentations from German-Argentinian seminar has been published in Documents.
Two new presentations were published in Documents section.
Finally we have moved to http://unexprog.org
In memoriam Victor A. Sipachev (05.06.1937 — 18.09.2012).
A presentation by Yury Vishnevskiy from the seminar Skilizium-2012 is now available.
An update of UNEX version 1.5.7 has been issued. The changes introduced:
To control the stability of the SVD method a new key SVDTol has been added.
It is now possible in the MINIMIZE command to forbid some groups of parameters to be refined by giving numbers with the '!' letter (example: !1).
Fixed crash in MINIMIZE command when nonexistent intensity curve(s) defined.
Fixed command PRINT=ALLGEOM, which printed same c-values when called multiple times.
Improved stability of refining models with multiple molecules and variation of more then one concentration parameter.
Command PRINT=ALLGEOM now prints errors multiplied by PrintEsdFactor.
Fundamental constants have been updated.
Added possibility to refine scales of mean square amplitudes. See key GedVarAmplScale.
A presentation of Alexander Zakharov (ISUCT, Ivanovo) has been published.
An updated version of UNEX in the stable 1.5 series has been released. You can get it as usually in the “Downloads” section. List of changes:
Improved stability of background approximation by spline functions.
More advanced usage of initial t-prefactor of the GED intensity curves has been implemented in the procedure for construction of additive backgrounds.
The flexibility of spline background in STANDARD procedure can be defined explicitly.
Sector data points for an optimization in the STANDARD procedure can be defined explicitly with a new key StdOptInpSector.
Convergence in the STANDARD procedure has been improved.
In the procedure of reading the cartesian coordinates (MOLXYZ) an automatic atom renumeration is now possible with the RENUM command, implemeted in exactly the same way as for the reading of amplitudes.
A new key PrintEsdFactor has been introduced, which controls the value of factor for multiplying printed out standard deviations of bonds, angles and torsions.
A presentation from german-austrian meeting in Graz (Austria) has been published.
One of our presentations at the 14th European Symposium on Gas Phase Electron Diffraction has been made available.
A small presentation by Yury Vishnevskiy on the structure of 3-methyl-1-boraadamantane is available.
On the June 24–28 2011 the 14th European Symposium on Gas Phase Electron Diffraction will take place at the M. V. Lomonosov Moscow State University.
A fresh update of UNEX 1.5.5 is available. List of changes:
Added possibility to print histogram of data used in GED data reduction (i.e. image to intensity curve transformation).
Fixed problem with reading harmonic force fields from archive area of output files produced by Gaussian program.
A presentation by Yury Vishnevskiy on the progress in the UNEX project during last years is available.
A new update of the stable version of UNEX. Small improvements were mainly introduced:
Wider range of validity for the values of readed sM(s) curves has been made.
Small changes in printing format for commands PRINT=BOND, =ANGLE and =TORSION.
Improvements introduced to SBGL command.
A possibility to print symmetry-unique atoms after determination of molecular symmetry has been added.
The stable version of UNEX has been updated. Fixed different behaviour of minimization process depending on the order of conformers introducing in complicated models. Results obtained by the previous versions can be somewhat non-optimal with respect to final structural R-factors. This could happen for inadequate and numerically unstable models, which are not used in normal practice. Nevertheless, R-factors strictly correspond to the obtained parameters.
The work on the UNEX 2.0 is in progress. UNEX 1.5.2 has been released. The list of changes:
Removed limits on possible values of introduced GED intensity.
Improved code in procedure for estimation of multiplicative GED background curve.
Fixed possible incorrect reading of standard deviations for z-matrix parameters.
Fixed impossibility to read cubic force field from Gaussian output in some cases.
Improved STANDARD procedure.
New testing builds of UNEX 2.0 have been released. A new 64-bit version for Windows has been added.
Testing versions of UNEX 2.0 appeared in the Downloads. They will be refreshed continually according as to development progress.
The PMViewMol3D program has been updated to version 0.2.3.
We are intensively working on the new version of the UNEX program. Meanwhile, the updated UNEX 1.5.1 has been released with little changes:
A new type of potential function has been added. Splines can be used for arbitrary potential functions.
Cartesian coordinates can be introduced in arbitrary order if numbers of atoms are defined explicitly. This is useful in case of importing coordinates from another calculations with different atom numbering schemes.
A potential bug with calculation of Cartesian coordinates from z-matrix has been fixed.
The command PRINT=ALLGEOM,mol_name is now able to generate more internal coordinates for distorted molecules.
Results of our recent GED study of N-Chlorosuccinimide molecule have been published in the Structural Chemistry. Also in this work we have studied vibrational spectra and have given a new assignment of some lines. Interestingly, the scaling of harmonic and cubic force fields does not improve agreement of experimental data with model in the GED inverse problem.
A new article has been published in the Russ. J. Phys. Chem. A to describe results of our gas electron diffraction study of N-Methylsuccinimide molecule. In this work an inverse problem was solved with help of robust (insensitive to errors in experimental data) LSQ method.