Open acarof opened 7 years ago
CP2K may be used with more than PSF topology files (e.g. one PSF per different kind of molecules). The code is not ready for that. Now: modify the CP2K input to print a unique full-system PSF using: https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/DUMP_PSF.html
CP2K may be used with more than PSF topology files (e.g. one PSF per different kind of molecules). The code is not ready for that. Now: modify the CP2K input to print a unique full-system PSF using: https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/DUMP_PSF.html