[MMTK] calculating Mean Square Displacement of selected atoms

Konrad Hinsen research at khinsen.fastmail.net
Fri Aug 26 13:59:17 UTC 2011


On 25 août 11, at 19:07, Nitin wrote:

> 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.

This looks like a question about nMOLDYN. Unfortunately I don't use  
nMOLDYN much myself so I can't help with such user interface  
questions. Perhaps someone else here can comment?

Konrad.
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: research at  khinsen dot fastmail dot net
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