KStrutynski

It seems that GeometryOptimization driver does not respect FixAngles or FixLengths option. I thought it will freeze cell angles/lengths. It has some effect as the generated structures with and without...

GBSA model gave different energies if used with ParamFile or a hsd input.

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The GBSA method produces different energies if one uses ParamFile option or use hsd input in the dftb_in.hsd. The GFN2 parameters for water taken from [Grimme github](https://github.com/grimme-lab/gbsa-parameters/tree/main): ``` Solvation =...

Implementing LON topology

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### Motivation I was wondering about other 3D topologies, I'm mainly interested in 'lon'. ### What should be done? ### Steps for the realization of the task: ### What will...