[lammps-users] Charge in Carbon nanotube?

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1

Dear all ,
i have made a simulation between CO2 (one site model) and CNT so far.in this i didn't make any use of E_coulomb. Now i want to simulate the same thing with 3 site CO2 model.so i am using pair_style lj/cut/coul/cut. so now i have to put in my data file a charge for the carbon atoms of nanotubes. i put 0.00 and when i am trying to simulate my program i get for pressure,energy: inf,nan. Can the problem may be caused only from the partial charges that i added?

Regards
Dimitris

2

If the atom coords didn't change and you are getting bad thermodynamic
values on step 0, it's likely something is mis-formatted or there is some
other error in your model, as you've set it up.

Steve