CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2014_uzh_molsim:nacl_free_energy

Differences

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

Link to this comparison view

Both sides previous revisionPrevious revision
Next revisionBoth sides next revision
exercise:mm_uzh:nacl_free_energy [2014/05/19 21:45] – talirzexercise:mm_uzh:nacl_free_energy [2014/05/19 22:34] – talirz
Line 24: Line 24:
  
 Now, we are ready to move to a more realistic system -- NaCl in water. Now, we are ready to move to a more realistic system -- NaCl in water.
-We have performed constrained MD of NaCl in water and saved the trajectory of the corresponding Lagrange multipliers.+We have performed constrained MD of NaCl in water and saved the trajectory of the corresponding Lagrange multipliers (ask your teaching assistant).
  
 The script ''./integrate.sh'' computes the average values of the Shake Lagrange multipliers and uses them to perform the free energy integration. The script ''./integrate.sh'' computes the average values of the Shake Lagrange multipliers and uses them to perform the free energy integration.
Line 41: Line 41:
  
  
-We have provided a trajectory spanning 50 ns of unconstrained molecular dynamics of NaCl in water. The individual frames are spaced by 1 ps in order to reduce correlation between subsequent frames.+We have performed a trajectory spanning 50 ns of unconstrained molecular dynamics of NaCl in water (ask your teaching assistant). The individual frames are spaced by 1 ps in order to reduce correlation between subsequent frames.
  
 <note>**TASK 4** <note>**TASK 4**
exercises/2014_uzh_molsim/nacl_free_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1