User Tools

Site Tools


exercises:2019_conexs_newcastle:ex4

Differences

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

Link to this comparison view

Both sides previous revision Previous revision
exercises:2019_conexs_newcastle:ex4 [2019/09/11 13:12]
abussy [Part 2: MD of liquid water]
exercises:2019_conexs_newcastle:ex4 [2019/09/12 08:52] (current)
abussy [Part 2: MD of liquid water]
Line 405: Line 405:
 &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
Line 415: Line 415:
 &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
Line 429: Line 429:
  
 # 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 ยท Last modified: 2019/09/12 08:52 by abussy