Dear CP2K developers and users: I plan to use Gromacs+CP2K to run QM/MM MD and I want to use SCC-DFTB3 to calculate the QM region. Since I'm a a beginner of CP2K, I use Gromacs to generate CP2K input file with QM method PBE first. Now I need to edit the input file _cp2k.inp to use SCC-DFTB3. I'm not familiar with CP2K parameters so I have a lot of questions. How to add D3 dispersion correction and H5 hydrogen bond correction? Can I just use defulat value of EPS_DISP and DISPERSION_RADIUS? How to get parameters value for D3_SCALING? Should I need to set those parameters if I use DISPERSION_PARAMETER_FILE=$CP2K_HOME/data/dftd3.dat? Does HB_SR_PARAM=4 means H4 hydrogen bond correction and HB_SR_PARAM=5 means H5 hydrogen bond correction? I would be very appreciate if one can answer my question. I also wonder if there is any example inputfile for SCC-DFTB3-D3H5 or SCC-DFTB3-D3H4 in CP2K. Sciencely Yihan Liu 2023.10.26 -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/927c0a2d-9974-43b3-a905-a295ead79a18n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/927c0a2d-9974-43b3-a905-a295ead79a18n%40googlegroups.com</a>.