exercises:2015_uzh_molsim:h2o_ff
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Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
exercises:2015_uzh_molsim:h2o_ff [2015/05/04 11:20] – yakutovich | exercises:2015_uzh_molsim:h2o_ff [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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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> | ||
Line 69: | Line 69: | ||
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 | + | cp2k.sopt -i gopt.in -o gopt.out |
- | cp2k.sopt -i gopt.in -o gopt.out | + | |
- | cp2k.sopt -i gopt.in -o gopt.out | + | |
</ | </ | ||
- | 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 '' | We are interested in the file '' | ||
< | < |
exercises/2015_uzh_molsim/h2o_ff.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1