dockonsurf / docs / source / about.rst @ 4fd2e6f0
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About |
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===== |
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DockOnSurf is a program to automatically find the most stable geometry for molecules |
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on surfaces. |
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webpage: https://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf |
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Features |
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^^^^^^^^ |
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* Generate a handful of adsorbate-surface structures by |
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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. |
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Useful for nanoparticles or 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 simple input file. |