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Carles Marti, 02/10/2021 04:32 pm


DockOnSurf

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

webpage: https://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf

Installation:

Download the dockonsurf directory and place it somewhere in your computer, by typing in your terminal:

git clone http://forge.cbp.ens-lyon.fr/git/dockonsurf

In order to be able to execute DockOnSurf by simply typing dockonsurf.py You need to add the DockOnSurf directory in your PATH. Assuming you download it in your $HOME directory, add $HOME/dockonsurf to your PATH variable by typing:
    PATH="$PATH:$HOME/dockonsurf/" 

If you downloaded it elsewhere, replace $HOME for the actual path where your code is (where you did the git clone command). If you want this to be permanent, add PATH="$PATH:$HOME/dockonsurf/" at the end of your $HOME/.bashrc file.

DockOnSurf needs the following requirements to be installed and available. The easiest way to do this is with conda package and environment management system (see https://docs.conda.io/en/latest/)

Requirements:

Testing

(To be done)

Contact

Submit an issue in:
https://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf/issues

Please send us bug-reports, patches, code, ideas and questions.

Example

(To be done)

git-clone (53 Bytes) Carles Marti, 04/01/2020 04:38 pm