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Minor changes in usage.rst
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martimunicoy committed Sep 3, 2020
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14 changes: 7 additions & 7 deletions docs/usage.rst
Original file line number Diff line number Diff line change
Expand Up @@ -105,7 +105,7 @@ It is a mandatory positional argument that points to the PDB file which
contains ligand to parameterize.

- Flag: ``PDB FILE``
- Type: string
- Type: ``string``
- Example: the code below will run `offpele` to parameterize the ligand at `path/to/my_ligand.pdb`

.. code-block:: bash
Expand All @@ -117,7 +117,7 @@ Force field
It defines the Open Force Field force field to employ to parameterize the ligand.

- Flag: ``-f NAME``, ``--forcefield NAME``
- Type: string
- Type: ``string``
- Default: ``openff_unconstrained-1.2.0.offxml``
- Example: the code below will run offpele using the forcefield named as 'openff_unconstrained-1.0.0.offxml'

Expand All @@ -130,7 +130,7 @@ Rotamer library resolution
It defines the resolution, in degrees, to use in the rotamer library.

- Flag: ``-r INT``, ``--resolution INT``
- Type: int
- Type: ``int``
- Default: ``30``
- Example: the code below will run offpele using a resolution of 60 for the rotamer library

Expand All @@ -143,7 +143,7 @@ Output path
It defines the output path where the resulting files will be saved.

- Flag: ``-o PATH``, ``--output PATH``
- Type: string
- Type: ``string``
- Default: ``.``, the current working directory
- Example: the code below will save the results into my_custom_folder/

Expand All @@ -156,7 +156,7 @@ Include solvent parameters
It also generates the OBC solvent parameters and saves them into the output location.

- Flag: ``--with_solvent``
- Default: ``False``, not include
- Default: ``False``, do not include
- Example: the code below will generate and save the OBC solvent parameters

.. code-block:: bash
Expand All @@ -168,7 +168,7 @@ Save output as DataLocal
It saves the output files following the DataLocal hierarchy expected by PELE.

- Flag: ``--as_DataLocal``
- Default: ``False``, not save output files as DataLocal
- Default: ``False``, do not save output files as DataLocal
- Example: the code below will generate and save output files following the DataLocal hierarcy of PELE

.. code-block:: bash
Expand All @@ -180,7 +180,7 @@ Charges method
It sets the method to compute the partial charges.

- Flag: ``-c NAME``, ``--charges_method NAME``
- Type: string
- Type: ``string``
- Choices: one of [``gasteiger``, ``am1bcc``, ``OPLS``]
- Default: ``am1bcc``
- Example: the code below will calculate partial charges using 'gasteiger' method
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