exercises:2016_uzh_cmest:geometry_optimization
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exercises:2016_uzh_cmest:geometry_optimization [2016/10/12 11:15] – [1. Step: Single point energy calculation with separate coordinate file] tmueller | exercises:2016_uzh_cmest:geometry_optimization [2016/10/12 11:16] – [3. Step: Optimizing the geometry with alternative geometry] tmueller | ||
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- | ===== 3. Step: Optimizing the geometry with alternative geometry ===== | + | ===== 3. Step: Optimizing the geometry with an alternative geometry ===== |
Now change the used coordinate file to '' | Now change the used coordinate file to '' | ||
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</ | </ | ||
- | Open this new XYZ file again with VMD, choose an appropriate drawing method (// | + | Open this new XYZ file again with VMD, choose an appropriate drawing method (// |
{{ vmd_play.png |}} | {{ vmd_play.png |}} | ||
exercises/2016_uzh_cmest/geometry_optimization.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1