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Subset selection

This kind of selection is used when one wants to narrow an analysis on a given subset of atoms of the system. For instance, assuming that you performed a MD of a protein in a water box and that you are interested in calculating the diffusion constant of the protein via a Mean-Square Displacement (MSD) analysis. In that case, it will be necessary to perform the analysis only on the atoms of the protein. By default, nMOLDYN consider all the atoms for an analysis. The dialog from which a subset selection is performed is displayed in figure 4.19.
Figure 4.19: The dialog from where a subset selection is performed.
\includegraphics[width=10cm]{Figures/subset_selection.eps}

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
next up previous contents
Next: selection from a selection Up: Atom selection Previous: Atom selection   Contents
pellegrini eric 2009-10-06