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Trace: • bf3 • ethanol_2018 • urea • ls_scf • install_with_plumed • allegro • h2o_md • static_calculation • mc2018 • dft_u
exercises:2018_ethz_mmm:h2o_md

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exercises:2018_ethz_mmm:h2o_md [2018/03/02 14:58] – dpasseroneexercises:2018_ethz_mmm:h2o_md [2020/08/21 10:15] (current) – external edit 127.0.0.1
Line 242: Line 242:
 <code>./vel_autocorr.py T300-vel-1.xyz 3 10 100  <code>./vel_autocorr.py T300-vel-1.xyz 3 10 100 
 ./vel_autocorr_plot.py vel_autocorr.out ./vel_autocorr_plot.py vel_autocorr.out
-./mean_square_displ.py T300.xyz 3 10 100+./mean_square_disp.py T300.xyz 3 10 100
 ./msd_fit_and_plot.py mean_square_disp.out ./msd_fit_and_plot.py mean_square_disp.out
 </code> </code>
 +Remember: to display the **png** files, the command is <code>display file.png</code>
 <note important>Assignments <note important>Assignments
   - look at the file T300-1.ener at the end of the simulation. It contains several quantities. Check the header!   - look at the file T300-1.ener at the end of the simulation. It contains several quantities. Check the header!
exercises/2018_ethz_mmm/h2o_md.1520002717.txt.gz · Last modified: (external edit)