Skip to content

Commit

Permalink
Update Autosolvate tutorial_multicomponent.rst
Browse files Browse the repository at this point in the history
  • Loading branch information
Patrick Li committed Jun 28, 2024
1 parent 4c35b4a commit cc2992f
Showing 1 changed file with 4 additions and 4 deletions.
8 changes: 4 additions & 4 deletions docs/tutorial_multicomponent.rst
Original file line number Diff line number Diff line change
@@ -1,14 +1,14 @@
Tutorial
=============================
The following tutorial illustrates the basic usage of ``Autosolvate Multicomponent`` module in the command line interface (CLI).
The following tutorial illustrates the basic usage of **Autosolvate Multicomponent** module in the command line interface (CLI).

There will be one example systems: naphthalene in mixed water and acetonitrile solvent. The tutorial will be broken down into three steps:

.. note::

Note::

Note to Autosolvate Developers
**Note to Autosolvate Developers**

I have not tested if the download links work properly in this document because I can not add this .rst file to https://autosolvate.readthedocs.io/en/latest/.

Expand Down Expand Up @@ -113,7 +113,7 @@ The first step is putting the solute in the solvent box, which uses the ``boxgen

Note::
Note to Autosolvate Developers
**Note to Autosolvate Developers**

(1) Please test if '-m' and '-s' command fully support both xyz and pdb file inputs which means if someone provides xyz file, the Multicomponent module will convert the xyz file into pdb file using openbable.

Expand Down Expand Up @@ -340,7 +340,7 @@ With these three files (``MYBOX.inpcrd``, ``MYBOX.prmtop``, ``MYBOX.pdb``), we a

Note::

Note to Autosolvate Developers
**Note to Autosolvate Developers**

There are many flags in startmulticomponent() not working.

Expand Down

0 comments on commit cc2992f

Please sign in to comment.