Skip to content

Commit

Permalink
update instructions
Browse files Browse the repository at this point in the history
  • Loading branch information
lmiq committed Sep 23, 2024
1 parent 49fca52 commit 18331b4
Showing 1 changed file with 9 additions and 7 deletions.
16 changes: 9 additions & 7 deletions docs/userguide.shtml
Original file line number Diff line number Diff line change
Expand Up @@ -52,8 +52,8 @@ Download </a> link.


You can download the file
<tt>packmol-20.14.4.tar.gz</tt> which contains the whole source code of
Packmol. The <tt>20.14.4</tt> is the version number, which might change
<tt>packmol-20.15.1.tar.gz</tt> which contains the whole source code of
Packmol. The <tt>20.15.1</tt> is the version number, which might change
relative to this example.
<br><br>
Windows users: We suggest trying to use the Julia-based distribution
Expand All @@ -69,19 +69,21 @@ If you plan to use MOLDY as your MD package, read
<!-- START SECTION -->
<a name="comp"></a><b>How to compile Packmol </b>
<br><br>
<br>Follow these instructions if you have download the Packmol source code.
Most users should have downloaded the Julia wrapper, which doesn't need compilation.</b>

Once you have downloaded the <tt>packmol-20.14.4.tar.gz</tt> file from the home-page,
Once you have downloaded the <tt>packmol-20.15.1.tar.gz</tt> file from the home-page,
you need to expand the files and compile the package. This is done by:
<br><br>
Expanding the files:
<pre><tt> tar -xvzf packmol-20.14.4.tar.gz</tt></pre>
<pre><tt> tar -xvzf packmol-20.15.1.tar.gz</tt></pre>
This will create a directory called <tt>packmol</tt> inside which you can find
the source code. You can build the executable by:
<pre><tt> cd packmol
make
</tt></pre>
That's it, if no error was reported the packmol executable was
built. Note that <tt>20.14.4</tt> is the version number, which may differ
built. Note that <tt>20.15.1</tt> is the version number, which may differ
relative to this example.
<br><br>
-----
Expand Down Expand Up @@ -109,9 +111,9 @@ detected, an executable called packmol is now ready.
<!-- START SECTION -->
<a name="run"></a><b>Running Packmol </b>
<br><br>
Follow the instructions on running Packmol using the Julia wrapper, which is the easiest way to run Packmol on any platform.

Once you have compiled and built your input file, run Packmol with
<br><br><tt>
Alternatively, from the command-line, run Packmol with:<br><br><tt>
packmol < packmol.inp
<br><br></tt>
Where <code>packmol.inp</code> is the input file (you can obtain example files by
Expand Down

0 comments on commit 18331b4

Please sign in to comment.