/CP2K_scripts

Converts CP2K xyz and cell file to a pdb trajectory

Primary LanguagePythonMIT LicenseMIT

CP2K_scripts

Handy scripts for dealing with cp2k

cp2k_to_pdb.py converts a xyz trajectory and cell trajectory to a pdb file

cp2k_xyz_input.py reads the last frame of a xyz trajectory and adds the xyz to a cp2k input file

cp2k_velocity_input.py reads the last frame of a velocity trajectory and adds the velocities to a cp2k input file