[MMTK] calculating Mean Square Displacement of selected atoms

Nitin kumar.nitin at gmail.com
Thu Aug 25 17:07:16 UTC 2011


Dear Konrad,

I want to calculate the Mean Square Displacement (MSD) of selected hydrogen
atoms. The subset selection dialogue window allows me to select only a group
of atoms i.e. either all of oxygen, all of hydrogen etc. But i want to
choose particular Oxygen atoms say 124, 133 & 179. I was wondering how do we
make such a specific selection of atom for this kind of calculation.

Thanks for your help.

best,
Nitin


[Using: nMoldyn 3.0.6 on Windows XP]
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