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exercises:2019_conexs_newcastle:ex4

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exercises:2019_conexs_newcastle:ex4 [2019/09/11 13:12] – [Part 2: MD of liquid water] abussyexercises:2019_conexs_newcastle:ex4 [2019/09/12 08:52] – [Part 2: MD of liquid water] abussy
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 &END MOTION &END MOTION
 </code> </code>
-The parameters in the MD section has been selected to finish in a few minut, but feel free to experiment with different values. To not print too much, also modify the &PDOS section to+The parameters in the MD section has been selected to finish in a few minutes, but feel free to experiment with different values and get a feel for how they work. To not print too much, also modify the &PDOS section to
 <code> <code>
 &PDOS &PDOS
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 &END PDOS &END PDOS
 </code> </code>
-which means that we only print the PDOS every third step, as well as appending the specta instead of overwriting them.+which means that we only print the PDOS every third step, as well as appending the spectra instead of overwriting them.
  
 When you have finished the calculation, you should have created some new files, including When you have finished the calculation, you should have created some new files, including
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 # Parameters # Parameters
-FWHM = 0.  # Full width half maximum+FWHM = 0.  # Full width half maximum
 Emin=-16.    # Starting energy Emin=-16.    # Starting energy
 Emax= 4.     # ----- Emax= 4.     # -----
exercises/2019_conexs_newcastle/ex4.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1