Chimie Théorique » scripts_chimie4psmn » DockOnSurf

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# Please change here the paths to your directories: #

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# Directory of the DockOnSurf script:

export DockOnSurf_path="/home/sblanck/DockOnSurf_hematite"

# Directory where you want to get the results for the molecule alone:

# The script will automatically create a subdirectory with the name of the studied molecule

export Molecule_results_path="/home/sblanck/cp2k/hematite_molecules"

# Directory where you want to get the results for the asorption structures:

# The script will automatically create a subdirectory with the name of the studied molecule

export MolOnSurf_results_path="/home/sblanck/cp2k/hematite"

# Directory where your surface xyz files are stored:

export Surface_path="/home/sblanck/DockOnSurf_hematite/surfaces"

# Directory where your molecule mol files are stored:

export Molecule_path="/home/sblanck/DockOnSurf_hematite/molecules"

# Input file for CP2K calculation for molecule alone:

# Please check that the PROJECT_NAME is "molecule"

export CP2K_input_molecule="/home/sblanck/DockOnSurf_hematite/CP2K_input/molecule.inp"

# Input file for CP2K calculation for molecule on the surface:

# Please check that the PROJECT_NAME is "surf_molecule"

export CP2K_input_MolOnSurf="/home/sblanck/DockOnSurf_hematite/CP2K_input/adsorption.inp"

# Submission script file for CP2K calculations:

# Please check that the name of the Job is "XXXX"

export CP2K_sub="/home/sblanck/DockOnSurf_hematite/CP2K_input/gammakpoint.j"