Differences

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

--- exercises:2017_ethz_mmm:pythonmd [2017/03/03 05:50] – dpasserone
+++ exercises:2017_ethz_mmm:pythonmd [2017/03/03 05:55] – dpasserone
@@ Line 126: / Line 126: @@
 ====== Molecular dynamics using CP2K ======
-In this second part of the exercise, the same kind of dynamics will be performed with **cp2k**. You will find in the repository
+In this second part of the exercise, the same kind of dynamics will be performed with **cp2k**. You will find in the repository (zip file) the input file **md.inp**, where the **&MOTION** section is different from the last lecture exercise.
+<code>
+&MOTION
+  &PRINT
+    &RESTART_HISTORY OFF
+    &END
+    &RESTART
+      &EACH
+        MD 5000
+      &END
+    &END
+    &TRAJECTORY
+      &EACH
+        MD 100
+      &END
+    &END
+  &END
+  &MD
+    ENSEMBLE NVE
+    STEPS 10000
+    TIMESTEP 0.5
+    TEMPERATURE 10.0
+  &END MD
+&END MOTION
+</code>
+<note important>
+- Run the code
+<code>
+> cp2k.popt -i md.inp > md.out
+</code>
+Compare the performance with the one of the python code. What do you notice?
+Plot the energy by using the file **MD-1.ener** and **gnuplot**
+  -  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>