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exercises:2015_uzh_molsim:h2o_ff

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exercises:2015_uzh_molsim:h2o_ff [2015/05/04 11:20]
yakutovich
exercises:2015_uzh_molsim:h2o_ff [2015/05/04 11:25] (current)
yakutovich
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-Can you guess what it does?+Have a look at cp2k input file. Can you guess what it does?
  
 <code bash gopt.in> <code bash gopt.in>
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 using density functional theory with the BLYP exchange-correlation functional. using density functional theory with the BLYP exchange-correlation functional.
  
 +Run CP2K to perform a geometry optimization of a water molecule.
  
-Run CP2K to find the optimal geometry of the water molecule. 
 <code bash> <code bash>
-cp2k.sopt -i gopt.in ​               # run cp2k, writing output to screen +cp2k.sopt -i gopt.in -o gopt.out ​
-cp2k.sopt -i gopt.in -o gopt.out ​   # run cp2k, writing output to file gopt.out +
-cp2k.sopt -i gopt.in -o gopt.out ​&  # as before, but run in background+
 </​code>​ </​code>​
  
-CP2K creates several new files in the folder, most of which contain information on previous steps of the calculation (allowing e.g. to restart the calculation after a crash) and are not relevant at the moment. 
 We are interested in the file ''​run-1H2O-GOPT-pos-1.xyz'',​ which contains the atomic positions during the steps of the geometry optimization. Visualize the optimized geometry with VMD. We are interested in the file ''​run-1H2O-GOPT-pos-1.xyz'',​ which contains the atomic positions during the steps of the geometry optimization. Visualize the optimized geometry with VMD.
 <​note>​**TASK 2**  <​note>​**TASK 2** 
exercises/2015_uzh_molsim/h2o_ff.txt · Last modified: 2015/05/04 11:25 by yakutovich