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add some information about the -name flag
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csbrasnett committed Nov 18, 2024
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Expand Up @@ -150,6 +150,26 @@ automatically identified, a distance in nm can be supplied to `-cys`, e.g.:

will look for cysteines within 5 nm of each other and apply the same disulfide bond as before.

Molecule naming
---------------

By default, the molecules in your system will be named `molecule_{0..n}`
(i.e. `molecule_0`, `molecule_1`, etc.), where `n` is the number of molecules you have in the system.

To change this, the `-name` flag can be used so that your the prefix is specified how you want. For
example, the heterotetrameric protein `Sorbitol dehydrogenase <https://www.rcsb.org/structure/1pl7>`_
would produce 4 molecules called `molecule_0`, `molecule_1`, `molecule_2`, and `molecule_3`, each
with their own `.itp` file (unless the `-merge` flag was used). If one were to use this topology
along with proteins martinized separately, there will be multiple molecules called `molecule_0` in
the system, which will raise an error in gromacs at the preprocessing (grompp) stage. To solve this,
the `-name` flag can be used:

``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -name SDH``

In this case, the molecules will be renamed to `SDH_{0..n}` to indicate that they form Sorbitol
dehydrogenase. Note that this feature is also important when the Gō model is used to ensure
unique atom names for the Gō sites generated.

Citations
---------

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