I have formed the carbon nanotube coordination data, and I want to do some tension and bending test of this CNT. Do I need first relax this nanotube by using the minimize command to minimize the potential before doing the simulation? I have a doubt for example I checked the C-C distance in nanotube is 1.42A before minimize, and after minimize it becomes 1.499A. I am perplexed the real C-C distance is 1.42A for CNT in many references (e.g. carbon nanotubes and related structures by Peter J.F. Harris Cambridge university press 1999)
And I used the potential from second table of “Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films” Donald W. Brenner Physical Review B, Volume 42, Number 15, 9458-9471, November 15, 1990.