dockonsurf / docs / source / index.rst @ 86afe2ce
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.. DockOnSurf documentation master file, created by |
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sphinx-quickstart on Thu Feb 11 20:09:40 2021. |
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You can adapt this file completely to your liking, but it should at least |
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contain the root `toctree` directive. |
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DockOnSurf |
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========== |
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DockOnSurf is a program to automatically find the most stable geometry for |
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molecules on surfaces. |
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Features |
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^^^^^^^^ |
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* Generate a handful of adsorbate-surface structures by combining: |
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* surface sites |
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* adsorbate's anchoring points |
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* conformers |
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* orientations |
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* probe dissociation of acidic H |
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* Guess the direction where to place the adsorbate. Useful for nanoparticles or |
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stepped/kinked surfaces. |
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* Sample different orientations efficiently by using internal angles. |
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* Detect and correct atomic clashes. |
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* Optimize the geometry of the generated structures using CP2K or VASP. |
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* Submit jobs to your computing center and check if they have finished normally. |
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* Track progress by logging all events on a log file. |
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* Customize the execution by changing chemically meaningful the edition of a |
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simple input file. DockOnSurf is a program to automatically find the most |
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stable geometry for molecules on surfaces. |
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.. toctree:: |
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:maxdepth: 2 |
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:caption: Contents |
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about |
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installation |
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tutorials |
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inp_ref_manual |
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tips_and_tricks |
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faqs |
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release_notes |
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contact |
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license |
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Indices and tables |
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================== |
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* :ref:`genindex` |
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* :ref:`modindex` |
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* :ref:`search` |