[lammps-users] liquid crystal input file

Dear lammps users,

I am trying to simulate the phase transitions of a specific liquid crystal(its density=1.008). I think My input file is deficient. can anyone help me?
My input file for lammps is bellow:

GayBerne ellipsoids liquid crystal

units lj

atom_style ellipsoid

dimension 3

boundary p p p

lattice sc 1.008

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 rot all 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

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

Dear Ahmet,
Please tell us the deficiency as well so that others can help to remove that deficiency.

Vikas

2009/6/30 ahmet yıldırım <[email protected]…24…>