Version v1.5.4 fixes saturating bonds, fragmentation on subsets of atoms, and fitting of partial charges

We added some more complex code for saturating atoms properly. It takes fully into account already present bonds and tries to match to internally stored SphericalPointDistributions as best as possible. This gives really good initial results, i.e. building up molecules just by adding a few carbon, nitrogens and oxygens, when subsequent structure optimization relaxes everything to its proper equilibrium positions.

Moreover, we fixed the fragmentation working on just a subset of atoms, i.e. leaving out saturation water.

In the GUI, the Fragment list can now be properly sorted (and still clicked to get the fragment as set of selected atoms).

FragmentationAutomation will actually fail when the Server is unreachable and not spin forever.

ParseTremoloPotentials is gone, as it is superseded by ParseParticleParameters which is also responsible for parsing partial charges. See also SaveParticleParameters.

Note that for versions in between this and v1.5.0 we refrained from producing debian packages as these did not really bring any good change for the user. Starting from this version, it is again worth to update ... especially with what's coming up!

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