benbaed

Partial charges for force field calculation cannot be changed nor read from a file

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## Environment Information Open Babel 3.1.0 Linux, Ubuntu 20.04.4 LTS ## Expected Behavior I wanted to perform forcefield calculations using partial charges from a file. ## Actual Behavior 1.When I...

Failing Geometry optimization with fixed atoms using the GFN-FF

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**Describe the bug** Geometry optimizations using the GFN-FF do not work when I try to fix certain atoms of the structure. A possible work-around is to use the ANC optimizer...

Updated spGFN2 spin constants

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The constants were now computed using a more sophisticated script (minor changes in the last digits might occur) The rare gases were fixed (now actually PBE is used, before it...