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dockonsurf @ 2137c2de

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.gitignore 43 Bytes
dockOnSurf.sh 6.9 kB

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# Date Author Comment
2137c2de 01/20/2020 02:42 pm Carles Marti

Now modules/fe_change.sh works even if the surface file ends with blank lines; fixes #2727

76cb4d88 12/31/2019 06:17 pm Carles Marti

Sets the initial step number of the refinment calculation not to be conserved from the lower precision stage (ie. it starts always at 1); Fixes #2706

5e7ff4c9 12/27/2019 06:31 pm Carles Marti

Once the adsorption input is typed the script puts itself to run in background and gets unlinked from the terminal, allowing the script to continue even if the terminal gets destroyed.

e195d9b7 12/26/2019 12:10 am Carles Marti

Merge branch 'master' of http://forge.cbp.ens-lyon.fr/git/dockonsurf

89eb5a46 12/26/2019 12:09 am Carles Marti

Changed the DockOnSurf_path location. Its location should now be in your PATH environement variable

349fe0eb 12/19/2019 10:12 am Carles Marti

Changed the DockOnSurf_path location. Its location should now be in your /usr/local/bin:/usr/bin:/bin:/usr/local/games:/usr/games:/home/cmartial/dockonsurf_stable environement variable

3389cb7c 12/19/2019 10:04 am Carles Marti

Revert "Changed the DockOnSurf_path location variable to be a relative path"

This reverts commit 5c78fefec772643d79cabc9f2e2bd8adbd42c33d.

5c78fefe 12/18/2019 05:03 pm Carles Marti

Changed the DockOnSurf_path location variable to be a relative path

36f722bc 12/17/2019 10:05 am Carles Marti

Added the possibility to carry out coadsorption. By adding the -b option, when the surface file already contains an adsorbed molecule, it creates a box around it to prevent the second adsorbate to overlap the first.

5062664f 12/06/2019 06:33 pm Carles Marti

Added temporary vim files to .gitignore (.swp files)

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