Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Martinize2 tutorials #635

Merged
merged 35 commits into from
Nov 19, 2024
Merged
Changes from 1 commit
Commits
Show all changes
35 commits
Select commit Hold shift + click to select a range
38fa6e2
first draft of martinize2 command tutorials
csbrasnett Oct 9, 2024
688bf23
Merge branch 'master' into martinize2_tutorials
csbrasnett Oct 9, 2024
5ba58d8
first draft of martinize2 command tutorials
csbrasnett Oct 9, 2024
879c452
Merge remote-tracking branch 'origin/martinize2_tutorials' into marti…
csbrasnett Oct 9, 2024
6c11f45
Merge remote-tracking branch 'origin/martinize2_tutorials' into marti…
csbrasnett Oct 9, 2024
c4446e1
Merge remote-tracking branch 'origin/martinize2_tutorials' into marti…
csbrasnett Oct 9, 2024
543d245
update index
csbrasnett Oct 9, 2024
1973c94
refactor
csbrasnett Oct 9, 2024
9657bdf
refactor
csbrasnett Oct 9, 2024
89ac412
Merge remote-tracking branch 'origin/martinize2_tutorials' into marti…
csbrasnett Oct 9, 2024
bcd0a06
missed item in index
csbrasnett Oct 9, 2024
25ff84a
fixed equation formatting, added more -ss description
csbrasnett Oct 10, 2024
5386dbe
added note about polyply
csbrasnett Oct 10, 2024
6444dd3
corrected lines in go_models.rst for including go files in martini_v3…
csbrasnett Oct 10, 2024
ebfae82
Made requested changes
csbrasnett Oct 14, 2024
f0a6d44
Update doc/source/tutorials/elastic_networks.rst
csbrasnett Oct 14, 2024
6e5957b
think there needs to be a blank line in the math to make it math
csbrasnett Oct 14, 2024
208498f
made requested changes
csbrasnett Oct 21, 2024
0d8be32
added missing overbars
csbrasnett Oct 21, 2024
04df1d6
update information about scfix and elastic network defaults.
csbrasnett Oct 21, 2024
2a1cd18
Merge branch 'marrink-lab:master' into martinize2_tutorials
csbrasnett Oct 24, 2024
a3ec536
(hopefully) fix the relative links, add some small clarifications
csbrasnett Oct 24, 2024
bc5742e
(hopefully) fix the relative links, add some small clarifications
csbrasnett Oct 24, 2024
b4ebdbf
change rst to html
csbrasnett Oct 24, 2024
0cdf3c7
Merge remote-tracking branch 'origin/martinize2_tutorials' into marti…
csbrasnett Oct 24, 2024
be7b3d8
Fix links to network pages
csbrasnett Oct 29, 2024
814995b
maybe this fixes the links
csbrasnett Oct 29, 2024
1aefec9
add refs
csbrasnett Oct 29, 2024
fadda0b
try doc referencing as per https://www.sphinx-doc.org/en/master/usage…
csbrasnett Oct 30, 2024
3dc5fd2
Merge branch 'marrink-lab:master' into martinize2_tutorials
csbrasnett Oct 30, 2024
fc8cbe6
Merge branch 'marrink-lab:master' into martinize2_tutorials
csbrasnett Nov 13, 2024
66daa25
Merge branch 'master' into martinize2_tutorials
pckroon Nov 15, 2024
22ce8af
Merge branch 'master' into martinize2_tutorials
csbrasnett Nov 18, 2024
1e82f1d
add some information about the -name flag
csbrasnett Nov 18, 2024
876f48c
nit
csbrasnett Nov 18, 2024
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
20 changes: 20 additions & 0 deletions doc/source/tutorials/basic_usage.rst
Original file line number Diff line number Diff line change
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.
Copy link
Member

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

(*i.e.* `molecule_0`, `molecule_1`, etc.), where `n` is the number of molecules you have in the system.

Not sure why github doesn't allow me to make a suggestion today


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.
Copy link
Member

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

unique atom names for the Gō sites are generated.


Citations
---------

Expand Down
Loading