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fixed equation formatting, added more -ss description
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csbrasnett committed Oct 10, 2024
1 parent bcd0a06 commit 25ff84a
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17 changes: 13 additions & 4 deletions doc/source/tutorials/basic_usage.rst
Original file line number Diff line number Diff line change
Expand Up @@ -54,7 +54,7 @@ User knows best
---------------

If you already know the secondary structure of your protein and don't want to worry about
dssp calculating it correctly, the ``-ss`` flag can be used.
dssp assigning it correctly, the ``-ss`` flag can be used instead.

The ``-ss`` flag must be one of either:

Expand All @@ -63,12 +63,21 @@ The ``-ss`` flag must be one of either:

For example:

``martinize2 -f 181L_clean.pdb -o t4l_only.top -x t4l_cg.pdb -ss etcetc``
``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ss HHHHHHHHHH``

will use the ``etcetc`` dssp formatted string that the user provides to specify how the secondary structure is
treated, which must contain the same number of characters as the residues you have in the protein.
will read the ``HHHHHHHHHH`` dssp formatted string, indicating that there are exactly 10 residues in the
input pdb which should all be treated as part of a helix. If the string provided does not contain the same
number of residues as the input file, an error will be raised.

Alternatively in this case, as we know everything should be a helix, the same result can be achieved through
using a single letter as described above:

``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ss H``

If instead we needed to assert that only the first five residues are in a helix, and the final five are coiled,
we must we the full length string again:

``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ss HHHHHCCCCC``



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10 changes: 5 additions & 5 deletions doc/source/tutorials/elastic_networks.rst
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Expand Up @@ -59,14 +59,14 @@ Using decays
The strength of the elastic bond can be tuned with distance using an exponential decay function,
which uses the ``-ea`` and ``-ep`` flags as input parameters:

.. math::
decay = e^{(- f * ((x - l) ^p))

``decay = exp^{(- f * ((x - l) ^p)}``

where:

- ``l`` = lower bound (-el)
- ``f`` = decay factor (-ea)
- ``p`` = decay power (-ep)
- ``l`` = lower bound (``-el``)
- ``f`` = decay factor (``-ea``)
- ``p`` = decay power (``-ep``)

Combining parameters
--------------------
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