[lammps-users] phase transition

Hi,

I am trying modeled liquid crystal phase transition with GB(Gay Berne) potential.my input file is the following.
1.I dont know how and where to use this parameters sigma_ee/sigma_ss,epsilon_ss/epsilon_ee,upsilon,mu: (3,5,2,1) in input file.
2. are there in the input file?

Thank in advances

GayBerne ellipsoids liquid crystal

units lj
atom_style ellipsoid
dimension 3
boundary p p p

lattice sc 0.3
region AllCell block -5 5 -5 5 -2 2
create_box 1 AllCell
create_atoms 1 box
group AllCell type 1

set group AllCell quat 0 0 1 0
set group AllCell quat/random 18238

mass 1 1.0
shape 1 1 1 4.4

compute a_temp AllCell temp/asphere
velocity AllCell create 1.9 6668 loop local

pair_style gayberne 1.0 1.0 1.0 5.5
pair_coeff 1 1 2 1 1 1 0.05 1 1 0.05 5.5

neighbor 0.3 bin

thermo_style custom step temp press pe ke vol lx ly lz pxx pyy pzz pxy pxz pyz c_a_temp
thermo 300

timestep 0.002
restart 50000 bulk.restart

dump 1 AllCell custom 300 dump.ellipse.gayberne &
id type x y z quatw quati quatj quatk

fix npt AllCell npt/asphere 1.9 1.9 100 xyz 2 2 1000

run 100000

I think they are part of the pair_style and pair_coeff args.

Steve

2009/7/7 ahmet yıldırım <[email protected]>: