exercises:2015_uzh_molsim:h2o_ff
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exercises:2015_uzh_molsim:h2o_ff [2015/04/23 12:20] – external edit 127.0.0.1 | exercises:2015_uzh_molsim:h2o_ff [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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We start with //ab initio// calculations that will form the basis for our fitting procedure. | We start with //ab initio// calculations that will form the basis for our fitting procedure. | ||
- | For our computer experiments, | ||
- | <code bash> | + | Have a look at cp2k input file. Can you guess what it does? |
- | cp2k.sopt -h # get version and revision number of your cp2k executable | + | |
- | </ | + | |
- | + | ||
- | CP2K does not have a graphical user interface, instead we use //input files// to tell CP2K what to do. | + | |
- | Our input files have the file extension '' | + | |
- | Many parameters are quite technical and not important at the moment, still it is very helpful to get an overview of the basic structure. | + | |
- | + | ||
- | Can you guess what it does? | + | |
<code bash gopt.in> | <code bash gopt.in> | ||
Line 78: | 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.1429791640.txt.gz · Last modified: 2020/08/21 10:15 (external edit)