VIBRATZ V2.3

See the WWWeb site www.shapesoftware.com for the latest information on new products and updates.

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DEMO VERSION

The demo version allows all functions except saving a data file, and saving metafiles or PostScript output files.  Obviously it is intended for use with the files in the SAMPLES and TESTS folders, although data for small molecules can be entered in a matter of minutes.

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HELP AND INSTRUCTIONS

The Help system is accessed through the Help menu, or the buttons in every dialog.

The Instructions in PDF form, included with the distribution, can be printed out.  The contents of the PDF instructions are exactly the same as the Help system.

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IF THERE ARE PROBLEMS

Whenever problems are encountered, the best course is usually to send a copy of the VIBRATZ data file (.vbr) which causes the problem(s).  These are ASCII or text files, and may be attached to an email message (send to support@shapesoftware.com  or dowty2000@cs.com).  

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ADDITIONS FOR V1.2
See online Help for further details

1) NEW WINDOWING ARRANGEMENT

In Windows, the "Multiple Document Interface" is no longer used, which means that there is no longer a main or container window.  Child windows, such as text windows and diffraction windows, may exist anywhere on the screen.

In both Windows and Macintosh, a Startup Window appears first, allowing opening, importing or entry of a data set.  When data set is present, a main Operation Window appears in place of the Startup Window.  The Operation window is the parent to other windows such as Text windows and Atoms and Spectra graphics windows.

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ADDITIONS FOR V1.2

This is a maintenance release with no additions.

ADDITIONS FOR V2.0

1) STEP-BY-STEP LEAST SQUARES

This in effect automates the process or trial-and-error adjustment.  Selected force constants are changed by a fixed amount until there is no improvement.  It has in practice been found to be much more powerful than the "analytical" method.

2) BADGER'S RULE

This varies the individual bond forces within an FCON or specification,including Urey-Bradley ligand-ligand force, as an exponential function of the bond distance.

3) MANUAL (ATOM-BY-ATOM) FORCES

Forces can now be specified for combinations of individual generated atoms, instead of or in addition to specification by global parameters of atom type and distance/angle limits.

4) PED CURVES

The potential energy distribution, or contribution of individual forces or groups thereof to the energy of modes, can now be shown graphically in the Spectra Window.

5) NRVS Spectra.

VIBRATZ can now calculate the density of states for optical vibrations based on the mode fraction of a certain atom, thus simulating nuclear resonance vibrational spectra.  These are normally generated by absorption of gamma rays by Fe57 atoms, giving special information about vibrations involving these atoms.

6) OBSERVED SPECTRA

Digitized observed spectra can now be read in for graphical comparison with calculated spectra.

7) Z-MATRIX INPUT

Atomic positions for molecules can now be input in the form of a z-matrix, that is a sequence of bond distances and angles, rather than coordinates on Cartesian or other reference axes.

ADDITIONS FOR V2.1

1) ISOTOPE CONFIGURATIONS

It is now possible to compute up to three different isotope configurations.  The different configurations can be included in least squares.  (Isotopes button in Control Window).

2) CONVERSION OF CARTESIAN FORCES FROM GAUSSIAN OR OTHER PROGRAMS.

The Cartesian force-constant matrix which is output in the GAUSSIAN formatted checkfile (.fchk) can be read directly into VIBRATZ, along with atomic coordinates.  If you then specify valence or internal-coordinate forces (bonds and angles), VIBRATZ will convert the Cartesian forces to valence forces.  

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ADDITIONS FOR V2.2

1) REVISION OF PARAMETERS FOR STEP-BY-STEP REFINEMENT

The step-by-step method, which has proved to be generally more powerful than the analytical method of least-squares refinement, has been simplified somewhat by using different convergence criteria.

2) MEAN-SQUARE MOTIONS

An option has been added to calculate the mean-square changes in bond distances due to thermal motion at any given temperature, for use primarily in EXAFS calculation.

3)  CHANGES IN NRVS CALCULATION

For those who do not use the Nuclear Resonance Vibrational Spectroscopy options, the main change is a check box in the Operations Window which will hide the unused options.  A number of additions and revisions have been made to the NRVS calculation, including the ability to refine on data from oriented samples.

4)  ADDITIONS OF "ERRORS" AND "CORRELATIONS"

Some empirical parameters which give at least some information about relative reliability and interdepence of the results have been added.  This may be expanded into more conventional statistics.

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ADDITIONS FOR V2.3

This revision involves mostly bug fixes and minor revisions.
