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--- exercises:2017_ethz_mmm:pythonmd [2017/03/03 05:55] – dpasserone
+++ exercises:2017_ethz_mmm:pythonmd [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 5: / Line 5: @@
 <note tip>
-All files of this exercise be downloaded from the wiki: {{e2.zip|}}
+All files of this exercise be downloaded from the wiki: {{e2_bis.zip|}}
 Download the exercise into your $HOME folder and unzip it.
 <code>
-you@eulerX ~$ wget http://www.cp2k.org/_media/exercises:2017_ethz_mmm:e2.zip
+you@eulerX ~$ wget http://www.cp2k.org/_media/exercises:2017_ethz_mmm:e2_bis.zip
-you@eulerX ~$ unzip exercises:2017_ethz_mmm:e2.zip
+you@eulerX ~$ unzip exercises:2017_ethz_mmm:e2_bis.zip
 you@eulerX ~$ cd exercise_2
 </code>
@@ Line 112: / Line 112: @@
 prints=“False”</note>
 execute three or four times the program and write down the execution time that you get as the only output.
-Now comment the lines for the “efficient” algorithm and uncomment the lines of the ”unefficient” one. Execute with 3-4 different timesteps.
+Now comment the lines for the “efficient” algorithm and uncomment the lines of the ”unefficient” one. Execute 3-4 times.
 Is the execution time longer? Why do you think you get such a result?
@@ Line 162: / Line 162: @@
   -  What is the value of the total energy? Is it conserved?
   -  Increase the time step to 3 fs, and run it again. What happens to the total energy?
+  - Note: to visualize a trajectory you can use the code (look inside it!) traj.py in the directory:
+<code>python traj.py</code>
 </note>
+<note warning>Here an example of [[http://users.mccammon.ucsd.edu/~dzhang/energy-unit-conv-table.html|energy conversion table]]. </note>