[gmx-users] Dynamical atom groups in 'index.ndx'

Vitaly Chaban vvchaban at gmail.com
Wed Jun 25 14:35:46 CEST 2008

Dear Colleagues,

Did not anybody try to implement a possibility to use a changeable
'index.ndx' when analyzing a trajectory (g_rdf, g_velacc, etc)?
I mean that the atoms numbers in 'index.ndx' could change,
being different for different frames.

This trick can be used for evaluating properties of molecules located
in the definite area at the current moment. Now we can control the
particles but how can we check if these particles are still located
in the same area where they were before they started to move?

Of course, one is able to do it by visualizing trajectory and then
edit the particles number by hand but it is quite unlucky solution, as
for me.

Probably I'll try to make something like it if time permits.
If somebody has got any considerations on this topic, please let me know.

Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svobody sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban

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