CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace: • l-j_flu
exercises:2017_uzh_acpc2:l-j_flu

Differences

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

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision		Previous revision
exercises:2017_uzh_acpc2:l-j_flu [2017/04/24 10:35] – [Background] jglanexercises:2017_uzh_acpc2:l-j_flu [2020/08/21 10:15] (current) – external edit 127.0.0.1
Line 223: Line 223:
 <note>**TASK** <note>**TASK**
   *Run the calculation and visualize the trajectories using VMD   *Run the calculation and visualize the trajectories using VMD
-  *Run calculations with different timesteps (0.5 2 5fs), different temperatures(84, 300, 400K), different densities($\rho$=0.25,0.5,1), and a different number of timesteps (100,1000,5000), and inspect geometry in each case.+  *Run calculations with different timesteps (0.5 2 5fs), different temperatures(84, 300, 400K), different densities($\rho$=0.25,0.5,1), and a different number of timesteps (100,1000,5000), and inspect geometry in each case, plot the total energies, temperature, potential energies. Try to comment and explain what you observe.
 </note> </note>
 ===== Part II:  Force Field Parameter  ===== ===== Part II:  Force Field Parameter  =====
Line 478: Line 478:
 Step up NPT calculation, change the setting in &MD section.   Step up NPT calculation, change the setting in &MD section.  
  
 +  &FORCE_EVAL
 +  ...
 +  STRESS_TENSOR ANALYTICAL
 +  ...
 +  &END FORCE_EVAL
 +  ...
 +  ...
   &MD   &MD
     ENSEMBLE NPT_I                #constant temperature and pressure using an isotropic cell     ENSEMBLE NPT_I                #constant temperature and pressure using an isotropic cell
Line 491: Line 498:
         TIMECON 1000         TIMECON 1000
       &END NOSE       &END NOSE
 +   &END MD
  
 <note> <note>
exercises/2017_uzh_acpc2/l-j_flu.1493030154.txt.gz · Last modified: (external edit)