Chimie Théorique » scripts_chimie4psmn » DockOnSurf

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DockOnSurf

==========

DockOnSurf is a program to automatically find the most stable geometry for molecules

on surfaces.

Features

^^^^^^^^

* Generate a handful of adsorbate-surface structures by combining:

  * surface sites

  * adsorbate's anchoring points

  * conformers

  * orientations

  * probe dissociation of acidic H

* Guess the direction where to place the adsorbate.

  Useful for nanoparticles or stepped/kinked surfaces.

* Sample different orientations efficiently by using internal angles.

* Detect and correct atomic clashes.

* Optimize the geometry of the generated structures using CP2K or VASP.

* Submit jobs to your computing center and check if they have finished normally.

* Track progress by logging all events on a log file.

* Customize the execution by changing chemically meaningful  the edition of a simple input file. DockOnSurf is a program to automatically find the most stable geometry for molecules on surfaces.

.. toctree::

   :maxdepth: 2

   :caption: Contents

   about

   installation

   tutorials

   inp_ref_manual

   tips_and_tricks

   faqs

   release_notes

   contact

   license

Indices and tables

==================

* :ref:`genindex`

* :ref:`modindex`

* :ref:`search`