SOLCHEM-526

The enhanced COSMOmic & COSMOperm 3D Viewer can show orientations for the full conformer set as a function of micelle or membrane depth. In earlier releases, only the first conformer was presented, which was not necessarily the correct solution.

SOLCHEM-527

The COSMOmic Viewer has been made available as stand-alone tool and can now be called from the Results panel of a finished COSMOplex job

SOLCHEM-737

It is not necessary anymore to specify box related properties when starting a COSMOplex job from an existing MIC files and the relevant information is present in the reference MIC file

SOLCHEM-803

A summary view of the COSMOplex and COSMOperm results was introduced in the graphical user interface to reduce verbosity and provide the relevant information at a glance. As before, users have access to all details by selecting the detailed view.

SOLCHEM-805

Use of a modern UI style consistent throughout several OS and more aligned with the classic COSMOtherm UI

SOLCHEM-811

Display of compound-specific activities at phase boundaries, leading to more accurate Gibbs isotherms

SOLCHEM-821

COSMOplex&COSMOperm shell option search for compounds by their SMILES representation in all loaded COSMObases was introduced for all operating systems including Linux (note that this search functionality is nonisomeric as in the COSMOtherm UI)

SOLCHEM-843

In case of box size inconsistencies in the generation of a new job or starting from a previous job warning messages are written to the result file and shown in the user interface.

SOLCHEM-844

The COSMOplex diagrams show the position in Angstrom instead of relative layer numbers.

SOLCHEM-845

Periodic boundary conditions can be found as part of the box properties in the user interface and the command line solver.

SOLCHEM-905

The volume and mass fractions for each layer printed in the xml output file were not damped which thus made them inconsistent with the other outputs in COSMOplex. This issue was solved; the mole fraction is now converted directly to volume and mass fraction to make the values consistent.

SOLCHEM-977

New Feature: COSMOplex can visualize the resulting systems in a molecular viewer directly from its graphical user interface

SOLCHEM-997

New improved treatment of gas:liquid surfaces by direct integration of effects related to differences between surface energies and bulk energies into the COSMO-RS algorithm.

SOLCHEM-999

Increased accuracy of resulting numbers upon selection of the COSMOplex option "scientific" for distribution profiles (mole fractions, electrostatic potential etc.)

SOLCHEMC-173

Additional COSMOperm example protocols demonstrating the use of protonation states or compound lists

SOLCHEM-969

More robust integration of TZVPD-FINE into COSMOplex with a significant reduction of calculations leading to NaN (not a number) values and error messages

SOLCHEM-1002

There was a rounding error in the write procedure of the mic file, leading to inconstant electrostatic potential in the vacuum phase for systems where ionic compounds were represented by conformer sets. This has been fixed.

SOLCHEM-1025

Improved pressure baseline correction in case there is no phase separation, at all, or the phase boundary is very close to the box boundaries. At the same time, the procedure for local integration of the pressure integral at pressure minimum has been improved to provide values closer to global integration in interfacial tension calculations.

SOLCHEM-1269

In the calculation of the self-consistent electrostatic potential, there was a missing internal factor 4*pi related to unit conversion. This factor has been added, improving the predictions for most calculation types. Note: in case of ionic systems, this might lead to convergence issues; for this reason there is a new option "epot-reduced" to use the original equation and printing approximated electrostatic potentials.

SOLCHEM-797

Fixed issue that new energy files generated from the COSMOtherm "New Molecule Wizard" functionality could not be loaded into the COSMOperm UI, in contrast to energy files generated regularly by COSMOconf or TmoleX

SOLCHEM-804

Non-default single-cycle COSMOplex calculations did not make use of the final distribution profile of the previous job in case of a restart from this particular job. This has been fixed.

SOLCHEM-983

COSMOtherm alkyl extension functionality stops early with a corresponding error message in case of a wrong atomic position specification