I run a simple bulk with gay-Berne ellipse.
After coarse minimize, npt and nve computation, the trajectory show that these ellipse can interpenetrate with each other. It is very strange because the GB potential graph of some articles showed the change tendency similar to VDW potentials.
My parameters setting for GB( see/sss, eee/ess, n,m) GB (4.4,20,1,1) ellipse is :
shape 1 1 1 4.4 # name a b c
pair_style gayberne 1.0 1.0 1.0 5.5 # type g n m cutoff
pair_coeff 1 1 1.0 1.0 1 1 0.05 1 1 0.05 # name_i name_j e s sia sib sic sja sjb sjc
And I also found that there is no energy decrease in minimization.
I am eager for your help.