QCMagic: Difference between revisions
(Created page with "==scanSurface2.py== Example usage: python scanSurface2.py --stretch=0,1,1,0.01 my_qchem_file.out Tag Use this to run a scan on a molecule, running qchem at points on a surfa...") |
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==scanSurface.py [now redundant]== |
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Example usage: python |
Example usage: <code>python scanSurface.py --stretch=0,1,1,0.01 my_qchem_file.out Tag</code> |
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Use this to run a scan on a molecule, running qchem at points on a surface defined by the options. The above example would stretch the bond between atom0 and atom1 by 10 units in steps of 0.01, and write the results to Tag.dat. |
Use this to run a scan on a molecule, running qchem at points on a surface defined by the options. The above example would stretch the bond between atom0 and atom1 by 10 units in steps of 0.01, and write the results to Tag.dat. |
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If multiple options are used, the scan will zigzag to cover the whole surface. |
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View all possible options with the command python <code>scanSurface.py --help</code>. |
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scanSurface2.py differs from the original scanSurface.py, in that it includes an additional option --tie. This allows multiple parameters to change in sync with each other. For example, we might want to investigate the effect of varying two bond lengths at the same time, but don't care what happens when one is stretched and the other unchanged. This could be very useful in the context of molecular vibrations. |
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Revision as of 13:00, 29 July 2016
scanSurface.py [now redundant]
Example usage: python scanSurface.py --stretch=0,1,1,0.01 my_qchem_file.out Tag
Use this to run a scan on a molecule, running qchem at points on a surface defined by the options. The above example would stretch the bond between atom0 and atom1 by 10 units in steps of 0.01, and write the results to Tag.dat.
If multiple options are used, the scan will zigzag to cover the whole surface.
View all possible options with the command python scanSurface.py --help.
scanSurface2.py
scanSurface2.py differs from the original scanSurface.py, in that it includes an additional option --tie. This allows multiple parameters to change in sync with each other. For example, we might want to investigate the effect of varying two bond lengths at the same time, but don't care what happens when one is stretched and the other unchanged. This could be very useful in the context of molecular vibrations.