Jan K. Labanowski: Computational Portals for Chemistry  

Example 1 files

Under example1 directory you find the following files:
-rw-r--r--   1 tomcat4  tomcat4      818 Nov 14 10:25 description
-rw-r--r--   1 tomcat4  tomcat4      254 Nov 11 10:34 example1.in
-rw-r--r--   1 tomcat4  tomcat4      992 Nov 13 11:06 example1.script
-rw-r--r--   1 tomcat4  tomcat4     3203 Nov 11 09:41 example1.xyz
-rw-r--r--   1 tomcat4  tomcat4     2606 Nov 13 04:10 input-files.xml
-rw-r--r--   1 tomcat4  tomcat4     3567 Nov 13 11:23 output-files.xml
-rw-r--r--   1 tomcat4  tomcat4     2513 Nov 17 08:18 status.xml
description - Contains the description (HTML) displayed for the example:
This is example1:<br />
<!-- Put here some description in HTML to file:
so it is displyed here. Good stuff would be:
  <li>What it does:
      <br />MD on Si cell within the TVN ensemble,
      <br />using the SW potential and
      <br />reads the initial configuration from an XMOL type file.
  <li>How long to run?</li>
  <li>What methods are used:
      <br />Uses the Verlet algorithm and
      <br />saves the ouput as an XMOL type file.
You can even point here to other resources with the target="_blank" in the
link. For example:
<a href="http://www.physics.ohio-state.edu/ohmms/ohmms_pse/"