How to use SCC-DFTB3-D3H5 or SCC-DFTB3-D3H4 in CP2K?
91 views
Skip to first unread message
Lewis Liu
Oct 26, 2023, 11:52:28 AM10/26/23
to cp2k
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=$CP2K_HOME/data/dftd3.dat? Does HB_SR_PARAM=4 means H4 hydrogen bond correction and HB_SR_PARAM=5 means H5 hydrogen bond correction?
I would be very appreciate if one can answer my question. I also wonder if there is any example inputfile for SCC-DFTB3-D3H5 or SCC-DFTB3-D3H4 in CP2K.
Sciencely
Yihan Liu
2023.10.26
I plan to use Gromacs+CP2K to run QM/MM MD and I want to use SCC-DFTB3 to calculate the QM region. Since I'm a a beginner of CP2K, I use Gromacs to generate CP2K input file with QM method PBE first. Now I need to edit the input file _cp2k.inp to use SCC-DFTB3.
I'm not familiar with CP2K parameters so I have a lot of questions. How to add D3 dispersion correction and H5 hydrogen bond correction? Can I just use defulat value of EPS_DISP and DISPERSION_RADIUS? How to get parameters value for D3_SCALING? Should I need to set those parameters if I use DISPERSION_PARAMETER_FILE=$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
Reply all
Reply to author
Forward
0 new messages