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Martinize2 tutorials #635
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Martinize2 tutorials #635
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38fa6e2
first draft of martinize2 command tutorials
csbrasnett 688bf23
Merge branch 'master' into martinize2_tutorials
csbrasnett 5ba58d8
first draft of martinize2 command tutorials
csbrasnett 879c452
Merge remote-tracking branch 'origin/martinize2_tutorials' into marti…
csbrasnett 6c11f45
Merge remote-tracking branch 'origin/martinize2_tutorials' into marti…
csbrasnett c4446e1
Merge remote-tracking branch 'origin/martinize2_tutorials' into marti…
csbrasnett 543d245
update index
csbrasnett 1973c94
refactor
csbrasnett 9657bdf
refactor
csbrasnett 89ac412
Merge remote-tracking branch 'origin/martinize2_tutorials' into marti…
csbrasnett bcd0a06
missed item in index
csbrasnett 25ff84a
fixed equation formatting, added more -ss description
csbrasnett 5386dbe
added note about polyply
csbrasnett 6444dd3
corrected lines in go_models.rst for including go files in martini_v3…
csbrasnett ebfae82
Made requested changes
csbrasnett f0a6d44
Update doc/source/tutorials/elastic_networks.rst
csbrasnett 6e5957b
think there needs to be a blank line in the math to make it math
csbrasnett 208498f
made requested changes
csbrasnett 0d8be32
added missing overbars
csbrasnett 04df1d6
update information about scfix and elastic network defaults.
csbrasnett 2a1cd18
Merge branch 'marrink-lab:master' into martinize2_tutorials
csbrasnett a3ec536
(hopefully) fix the relative links, add some small clarifications
csbrasnett bc5742e
(hopefully) fix the relative links, add some small clarifications
csbrasnett b4ebdbf
change rst to html
csbrasnett 0cdf3c7
Merge remote-tracking branch 'origin/martinize2_tutorials' into marti…
csbrasnett be7b3d8
Fix links to network pages
csbrasnett 814995b
maybe this fixes the links
csbrasnett 1aefec9
add refs
csbrasnett fadda0b
try doc referencing as per https://www.sphinx-doc.org/en/master/usage…
csbrasnett 3dc5fd2
Merge branch 'marrink-lab:master' into martinize2_tutorials
csbrasnett fc8cbe6
Merge branch 'marrink-lab:master' into martinize2_tutorials
csbrasnett 66daa25
Merge branch 'master' into martinize2_tutorials
pckroon 22ce8af
Merge branch 'master' into martinize2_tutorials
csbrasnett 1e82f1d
add some information about the -name flag
csbrasnett 876f48c
nit
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@@ -150,6 +150,26 @@ automatically identified, a distance in nm can be supplied to `-cys`, e.g.: | |
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will look for cysteines within 5 nm of each other and apply the same disulfide bond as before. | ||
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Molecule naming | ||
--------------- | ||
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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. | ||
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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: | ||
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``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -name SDH`` | ||
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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. | ||
There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. unique atom names for the Gō sites are generated. |
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Citations | ||
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Not sure why github doesn't allow me to make a suggestion today