CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2015_ethz_mmm:md_ala

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
exercises:2015_ethz_mmm:md_ala [2015/03/13 08:43] – yakutovichexercises:2015_ethz_mmm:md_ala [2015/03/13 15:16] – yakutovich
Line 119: Line 119:
 </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