Adsorber: A program for adsorbing molecules to clusters and surfaces. Logo
2.0
  • 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
  • Python Module Index
Adsorber: A program for adsorbing molecules to clusters and surfaces.
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© Copyright 2021, Dr. Geoffrey Weal and Dr. Anna Garden.

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