UlysseFerier

aISS docking issue on a biological structure

4

[aISS.txt](https://github.com/grimme-lab/xtb/files/15233671/aISS.txt) [CO.txt](https://github.com/grimme-lab/xtb/files/15233674/CO.txt) [1KF1.txt](https://github.com/grimme-lab/xtb/files/15233675/1KF1.txt) This ticked is focused on the new aISS software where we try to dock a carbon monoxide on a biological structure (PDB entry : 1KF1). XTB version...

[XTB.txt](https://github.com/grimme-lab/xtb/files/15233610/XTB.txt) [Na+.txt](https://github.com/grimme-lab/xtb/files/15233612/Na%2B.txt) This ticket describes the issue encountered when calculating the different LMO with alkali atoms (Na+ or K+). XTB version : XTB/6.7.0. Here we focus on the LMO of...

Biological structure optimization issue

3

[XTB.txt](https://github.com/grimme-lab/xtb/files/15232041/XTB.txt) [1KF1_optimization_Marc.txt](https://github.com/grimme-lab/xtb/files/15232043/1KF1_optimization_Marc.txt) [1KF1_Na+.txt](https://github.com/grimme-lab/xtb/files/15232045/1KF1_Na%2B.txt) We have issues optimizing a biological structure with Na+ counterions (PDB entry : 1KF1). XTB version : XTB/6.7.0 The structure was successfully optimized in its -18 charged...