CP2K Open Source Molecular Dynamics

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exercises:2015_ethz_mmm:md_ala [2015/03/13 08:43] – yakutovichexercises:2015_ethz_mmm:md_ala [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 <note warning> <note warning>
 TO USE THE FUNCTION LIBRARY (VERSION UP TO DATE) IN THE INTERACTIVE SHELL: TO USE THE FUNCTION LIBRARY (VERSION UP TO DATE) IN THE INTERACTIVE SHELL:
-you@eulerX ~$ module load courses mmm vmd ; mmm-init+ 
 +you@eulerX ~$ module load courses mmm vmd 
 +  
 +you@eulerX ~$ mmm-init
 </note> </note>
  
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 </code> </code>
  
-Edit the inp.100 file (Put there: NPT ensemble, 100000 steps of simulation, 100 K, Nose-Hoover thermostat and 1.0 fs of timestep). The first simulation is done at 100 K: +Edit the inp.100 file (Put there: NVT ensemble, 100000 steps of simulation, 100 K, Nose-Hoover thermostat and 1.0 fs of timestep). The first simulation is done at 100 K: 
 <code bash> <code bash>
 you@eulerX exercise_4.1$ bsub cp2k.popt -i inp.100 -o out.100 you@eulerX exercise_4.1$ bsub cp2k.popt -i inp.100 -o out.100
exercises/2015_ethz_mmm/md_ala.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1