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first draft of martinize2 command tutorials #616

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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
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Merge branch 'master' into martinize2_tutorials
csbrasnett Nov 18, 2024
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11 changes: 9 additions & 2 deletions doc/source/tutorials/basic_usage.rst
Original file line number Diff line number Diff line change
Expand Up @@ -50,6 +50,9 @@ To explain these more:

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

If you want to check how the secondary structure has been assigned, martinize2 will write the
secondary structure sequence into the header information of the output topology files, along
with the input command used.

User knows best
---------------
Expand Down Expand Up @@ -92,11 +95,15 @@ additional bonded terms into the structure of the protein, relating to the angle
side chain and backbone atoms. For further information on the background and motivation for these terms,
please read the paper by `Herzog et. al <https://pubs.acs.org/doi/full/10.1021/acs.jctc.6b00122>`_.

From martinize2 version 0.12.0, side chain fixing is done automatically. For martinize2 ≤ 0.11.0,
From martinize2 version 0.12.0, side chain fixing is done automatically. For martinize2 ≤ 0.11.0,
side chain fixing must be done for the martini 3 forcefield manually:

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

You can check the version of martinize2 that you have installed by running:

``martinize2 --version``

In martinize2 ≥ 0.12.0, side chain fixing is done by default. If you want to turn this behaviour off
for the forcefield that you're using, the `-noscfix` flag may be used instead.

Expand All @@ -113,7 +120,7 @@ are described in both the
should be an essential route in to conducting simulations with the martini force field.

We cover the documentation of these features in greater detail in the pages about
`Elastic Networks <elastic_networks.rst>`_ and `Gō models <go_models.rst>`_.
`Elastic Networks </tutorials/elastic_networks.html>`_ and `Gō models </tutorials/go_models.html>`_.
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Cysteine bridges
----------------
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