Adsorber: A program for adsorbing molecules to clusters and surfaces.
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Installation: Setting Up Adsorber and Pre-Requisites Packages
External Programs that will be useful to install for using
Adsorber
Guide To Using Adsorber
Prelude 1: Setting your
general.py
and
adsorbate.py
scripts
Prelude 2: How to obtain some of the settings for the
adsorber.py
script
Part A: How to optimise your system, as well as optimise adsorbates and other molecules
Part B1: Adsorbing Adsorbates to your System
Part B1: How to Mark Surface Atoms in your Cluster/Surface model in Adsorber
Part B2: How to choose which
xyz
files to optimise in VASP
Part C1: Preparing Selected Adsorbed Systems For VASP Optimisation
Part C1: How to submit VASP jobs to Slurm:
Adsorber
submit
Part C2: What To Do If Some Jobs Have Not Finished/Converged
Part D: Gathering Information from VASP Calculations
Part D: Supplementary Methods
Index
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Adsorber: A program for adsorbing molecules to clusters and surfaces.
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