[lammps-users] Carbon nanotube modeling


As I used “fix/brenderson” and “fix realax/bonds” only once and then unfixed them before running the script, I found out a remarkable difference in potential energy of the system. Now I want to know if I have used the commands correctly and also want to know if it is essential to use these commands to predict a correct modulus or not.

Many thanks,

Fix reax/bonds is just a diagnostic. It doesn't change the system.
Fix press/berendsen could change a lot - it will rescale the volume.