Differences

This shows you the differences between two versions of the page.

smeagol_usage [2012/05/02 12:36]
prokop
smeagol_usage [2012/11/30 15:21] (current)
prokop
Line 384: Line 384:
After finishing H-chain tutorial (wich computational time ~20 second is short enought for learning purpose ), you can approach to much more computationaly demanding task of computation of transmission coefficient for molecule between gold electrodes. The computationl time of this example would be arround 1 day, but can by shotened by setting shorter and less densly sampled energy region in smeagol optional by After finishing H-chain tutorial (wich computational time ~20 second is short enought for learning purpose ), you can approach to much more computationaly demanding task of computation of transmission coefficient for molecule between gold electrodes. The computationl time of this example would be arround 1 day, but can by shotened by setting shorter and less densly sampled energy region in smeagol optional by
-</code>+<code>
1000  NeneT 1000  NeneT
-20.0 TEnergI -20.0 TEnergI
Line 398: Line 398:
If you are going to run it interactively outside the PBS front system, remove the line If you are going to run it interactively outside the PBS front system, remove the line
-</code>+<code>
cd $PBS_O_WORKDIR cd $PBS_O_WORKDIR
</code> </code>
 
smeagol_usage.txt · Last modified: 2012/11/30 15:21 by prokop
 
Except where otherwise noted, content on this wiki is licensed under the following license:CC Attribution-Noncommercial-Share Alike 3.0 Unported
Recent changes RSS feed Donate Powered by PHP Valid XHTML 1.0 Valid CSS Driven by DokuWiki