CP2K Open Source Molecular Dynamics

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exercises:2017_ethz_mmm:c2h2_pdga

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exercises:2017_ethz_mmm:c2h2_pdga [2017/05/05 09:29] – dpasseroneexercises:2017_ethz_mmm:c2h2_pdga [2017/05/05 09:29] – dpasserone
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 To process the cube files we are going to use the [[tools:cubecruncher | cubecruncher]] tool. It is part of CP2K and is in your exercise directory. To process the cube files we are going to use the [[tools:cubecruncher | cubecruncher]] tool. It is part of CP2K and is in your exercise directory.
 +<code>
 you@eulerX ~$ ./cubecruncher.x -i S_M-ELECTRON_DENSITY-1_0.cube -subtract S-ELECTRON_DENSITY-1_0.cube -o tmp.cube you@eulerX ~$ ./cubecruncher.x -i S_M-ELECTRON_DENSITY-1_0.cube -subtract S-ELECTRON_DENSITY-1_0.cube -o tmp.cube
 you@eulerX ~$ ./cubecruncher.x -i tmp.cube -subtract M-ELECTRON_DENSITY-1_0.cube -o Delta_ads.cube you@eulerX ~$ ./cubecruncher.x -i tmp.cube -subtract M-ELECTRON_DENSITY-1_0.cube -o Delta_ads.cube
exercises/2017_ethz_mmm/c2h2_pdga.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1