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Deuteration selection

This kind of selection is useful for analysis if you want to change the parameters (e.g. mass, scattering lengths) of some hydrogens atoms to the ones of deuterium. This allows to simulate the system in a fully or partially deuterated state.

By default, nMOLDYN does not select any hydrogen atom for deuteration for an analysis. The dialog from which a deuteration selection is performed is displayed in figure 4.24.

Figure 4.24: The dialog from where a deuteration selection is performed.
\includegraphics[width=10cm]{Figures/deuteration_selection.eps}

As can be seen from that figure, the deuteration dialog is exactly the same that the subset selection dialog. At the bottom of the dialog, the Actions frame contains the Cancel button to cancel the selection and the OK button to validate the selecton.

On the top of the dialog, three radiobuttons allows to select from which media the selection will be performed. This can be:

When clicking on one of these radiobutton, a media-specific dialog will be displayed in the underneath frame.



Subsections
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Next: selection from a selection Up: Atom selection Previous: selection from an expression   Contents
pellegrini eric 2009-10-06