[gmx-users] number of adsorbed gas+silicon nanotube

Justin A. Lemkul jalemkul at vt.edu
Mon Feb 15 21:48:18 CET 2010

Turtle Nedasing wrote:
> Hi , please answer my questions
> 1- for performed (MD) simulation to study adsorption gas on silicon 
> nanotube  ,I used from  g_rdf and trjorder programs ,how I can measure 
> adsorption coverage (number of adsorbed gas)on surface of the nanotube ?

Using g_dist -dist might be a start, defining some appropriate cutoff with the 
-dist option.

> 2-while running g_msd program ,in the option selected groups ,which one 
> must select  :1-silicon nanotube or 2-gas molecules

Well, which one do you want the diffusion constant for?


> Thank you for attention  


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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